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| CAS No.: | 3179-31-5 |
|---|---|
| Name: | 1H-1,2,4-Triazole-3-thiol |
| Molecular Structure: | |
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|
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| 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: |
 Xn,  Xi
|
| Risk Codes: | 22-36-36/37/38 |
| Safety: | 26-33-39-7/8-37/39 |
| PSA: | 80.37000 |
| LogP: | 0.09340 |
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| Conditions | Yield |
|---|---|
| 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% |
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2-amino-5-mercapto-s-triazole
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1H-[1,2,4]triazole-3-thiol
| Conditions | Yield |
|---|---|
| H14[NaP5W30O110] In acetic acid for 24h; Heating; | 57% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 3h; Heating; | 55% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In acetonitrile for 75h; Heating; | 50% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 3h; Heating; | 50% |
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1-ethoxymethylene thiosemicarbazide
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1H-[1,2,4]triazole-3-thiol
- 3179-31-5
1H-[1,2,4]triazole-3-thiol
| Conditions | Yield |
|---|---|
| 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 |
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3-[(3-chloropropyl)oxy]benzonitrile
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1H-[1,2,4]triazole-3-thiol
- 935760-05-7
3-{[3-(1H-1,2,4-triazol-3-ylthio)propyl]oxy}benzonitrile
| Conditions | Yield |
|---|---|
| With triethylamine In ethanol at 80℃; for 15h; | 100% |
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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 | Yield |
|---|---|
| With triethylamine In ethanol at 80℃; for 15h; | 100% |
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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: 
Xn,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.