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3179-31-5

Basic Information
CAS No.: 3179-31-5
Name: 1H-1,2,4-Triazole-3-thiol
Article Data: 29
Cas Database
Molecular Structure:
Molecular Structure of 3179-31-5 (1H-1,2,4-Triazole-3-thiol)
Formula: C2H3N3S
Molecular Weight: 101.132
Synonyms: 4H-1,2,4-Triazole-3-thiol;4H-1,2, 4-Triazole-3-thiol;3-Mercapto-4H-1,2,4-triazole;1H-[1,2,4]-Triazole-3-thiol;3H-1,2, 4-Triazole-3-thione, 1,2-dihydro-;S-Triazole-3-thiol;5-Mercapto-1,3,4-triazole;3-Mercapto-1,2,4-triazole;1H-1,2, 4-Triazole-3-thiol;1,2, 4-Triazole-5-thiol;1,2,4-Triazole-3-thiol;3(5)-Mercapto-1,2, 4-triazole;2-Mercapto-1, 3,4-triazole;2-Mercapto-1,3,5-triazole;3-Mercapto-1H-1,2, 4-triazole;1,3, 4-Triazole-2-thiol;1,3,4-Triazine-2-thiol;1H-1,2,4-Triazole, 3-mercapto-;1,2-dihydro-1,2,4-triazole-3-thione;3-Mercapto-1,2,4-tiazole;3-Mercapto--1,2,4-triazole;3-mercapto-1h-1,2,4-triazole;1H-1,2,4-triazol-3-yl hydrosulfide;1H-1,2,4-triazol-3-yl hydrosulfide (IM OCS);
EINECS: 221-656-6
Density: 1.73 g/cm3
Melting Point: 221-224 °C(lit.)
Boiling Point: 132.6 °C at 760 mmHg
Flash Point: 34 °C
Solubility: Soluble in hot water.
Appearance: White to slightly yellow fine crystalline powder
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 22-36-36/37/38
Safety: 26-33-39-7/8-37/39
Transport Information: N/A
PSA: 80.37000
LogP: 0.09340
Synthetic route
64-18-6

formic acid

79-19-6

thiosemicarbazide

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
Stage #1: formic acid; thiosemicarbazide In water at 100℃; for 1h;
Stage #2: With potassium carbonate In water at 110℃; for 3h;
65%
Stage #1: formic acid; thiosemicarbazide In water at -10 - 105℃;
Stage #2: With sodium carbonate In water at 100℃; for 4h;
55%
955942-82-2

2-amino-5-mercapto-s-triazole

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
H14[NaP5W30O110] In acetic acid for 24h; Heating;57%
79-19-6

thiosemicarbazide

N-Methyl-thioformimidic acid benzyl ester; hydrochloride

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 3h; Heating;55%
2302-84-3

1-formylthiosemicarbazide

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
With sodium carbonate In water at 20 - 100℃; for 4h;55%
30093-97-1

3,4,4-trimethyl-Δ2-oxazolinium iodide

79-19-6

thiosemicarbazide

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
In acetonitrile for 75h; Heating;50%
79-19-6

thiosemicarbazide

90965-27-8

Δ2-thiazolinium bromide

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 3h; Heating;50%
41030-51-7

1-ethoxymethylene thiosemicarbazide

aqueous sodium carbonate

aqueous sodium carbonate

3179-31-5

1H-[1,2,4]triazole-3-thiol

1-formyl-3-thiosemicarbazide

3179-31-5

1H-[1,2,4]triazole-3-thiol

Conditions
ConditionsYield
Stage #1: 1-formyl-3-thiosemicarbazide With potassium carbonate In water at 100℃; for 4h;
Stage #2: With hydrogenchloride In water at -10℃; pH=4 - 5;
5.6 g
111952-57-9

3-[(3-chloropropyl)oxy]benzonitrile

3179-31-5

1H-[1,2,4]triazole-3-thiol

935760-05-7

3-{[3-(1H-1,2,4-triazol-3-ylthio)propyl]oxy}benzonitrile

Conditions
ConditionsYield
With triethylamine In ethanol at 80℃; for 15h;100%
928257-12-9

3-[(4-chlorobutyl)oxy]benzonitrile

3179-31-5

1H-[1,2,4]triazole-3-thiol

935760-08-0

3-{[4-(1H-1,2,4-triazol-3-ylthio)butyl]oxy}benzonitrile

Conditions
ConditionsYield
With triethylamine In ethanol at 80℃; for 15h;100%
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    Quick Details CAS No.: 3179-31-5 MF: C2H3N3S Place of Origin: Shaanxi, China (Mainland) Type: Pharmaceutical Intermediates

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  • 1H-1,2,4-Triazole-3-thiol                            3179-31-5

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Chemistry

Molecular structure of 1H-1,2,4-Triazole-3-thiol (CAS NO.3179-31-5) is:

Product Name: 1H-1,2,4-Triazole-3-thiol
CAS Registry Number: 3179-31-5
IUPAC Name: 1,2-dihydro-1,2,4-triazole-3-thione
Molecular Weight: 101.13032 [g/mol]
Molecular Formula: C2H3N3S
XLogP3-AA: -0.2
H-Bond Donor: 2
H-Bond Acceptor: 1 
EINECS: 221-656-6
Melting Point: 221-224 °C(lit.)
Surface Tension: 63.4 dyne/cm
Density: 1.73 g/cm3
Flash Point: 52.3 °C
Enthalpy of Vaporization: 38.29 kJ/mol
Boiling Point: 162.8 °C at 760 mmHg
Vapour Pressure: 2.78 mmHg at 25°C

Uses

 1H-1,2,4-Triazole-3-thiol (CAS NO.3179-31-5) is used as a pharmaceutical intermediate.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1400mg/kg (1400mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 284, 1971.
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03630,

Safety Profile

Hazard Codes: HarmfulXn,Xi
Risk Statements: 22-36-36/37/38 
R22:Harmful if swallowed. 
R36:Irritating to eyes. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-33-39-7/8-37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S33:Take precautionary measures against static discharges. 
S39:Wear eye / face protection. 
S7:Keep container tightly closed and dry. 
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 1
RTECS: XZ5267500
F: 10-23
Hazard Note: Irritant
HS Code: 29339990

Specification

 1H-1,2,4-Triazole-3-thiol , its cas register number is 3179-31-5. It also can be called 1,2,4-Triazole-3(5)-thiol ; 3-Mercapto-1H-1,2,4-triazole ; 1,2,4-Triazole-3-thiol ; 1,2-Dihydro-3H-1,2,4-triazole-3-thione ; 1H-1,2,4-Triazole-3-thiol ; 3H-1,2,4-Triazole-3-thione, 1,2-dihydro- ; delta2-1,2,4-Triazoline-5-thione (8CI) .It is a white solid with a stench.It very soluble in water.