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1,2-Dihydro-3H-1,2,4-triazol-3-one

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Name

1,2-Dihydro-3H-1,2,4-triazol-3-one

EINECS 213-214-6
CAS No. 930-33-6 Density 1.81 g/cm3
PSA 61.54000 LogP -0.90200
Solubility 76g/L at 20℃ Melting Point 234-235 °C
Formula C2H3N3O Boiling Point 412.6 °C at 760 mmHg
Molecular Weight 85.0653 Flash Point 203.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 930-33-6 (1,2-Dihydro-3H-1,2,4-triazol-3-one) Hazard Symbols N/A
Synonyms

s-Triazol-3-ol(7CI);D2-1,2,4-Triazolin-5-one(6CI,8CI);1H-1,2,4-Triazol-3-ol;NSC 119861;NSC 153380;1,2,4-Triazole-3-ol;

Article Data 32

1,2-Dihydro-3H-1,2,4-triazol-3-one Synthetic route

563-41-7

semicarbazide hydrochloride

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
With trimethyl orthoformate In methanol; toluene100%

N4-semicarbazide hydrochloride

149-73-5

trimethyl orthoformate

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
In methanol at 20℃; for 2h;100%
64-18-6

formic acid

563-41-7

semicarbazide hydrochloride

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
In water at 106℃; for 4h;95%
for 2h; Heating;86%
at 90 - 106℃; for 7h;82%
at 75℃; for 6h;81%
563-41-7

semicarbazide hydrochloride

122-51-0

orthoformic acid triethyl ester

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
for 2.5h; Heating;91%
for 2h; Condensation; Heating;
1003-35-6

5-amino-2,4-dihydro-3H-1,2,4-triazol-3-one

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
With acetic acid; sodium nitrite for 4h; Deamination;74%
4538-16-3

5-oxo-4,5-dihydro-1,2,4-triazole-3-carboxylic acid

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
Heating;63%
29983-26-4

2-ethyl-2,4-dihydro-[1,2,4]triazole-3-thione

A

4114-42-5

2-ethyl-1,2,4-triazol-3(2H)-one

B

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
at 800℃; under 0.01 Torr;A 60%
B 2%
537698-45-6

2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

A

107-13-1

acrylonitrile

B

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
at 800℃; under 0.01 Torr;A 43%
B 4%

4-p-chlorobenzylideneimino-1,2,4-triazol-3(2H)-one

A

623-03-0

4-Cyanochlorobenzene

B

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

Conditions
ConditionsYield
at 500℃; under 0.01 Torr;A n/a
B 25%
290-87-9

1,3,5-Triazine

4426-72-6, 51433-48-8

hydrazine carboxamide

930-33-6

2,4-dihydro-1,2,4-triazol-3-one

1,2-Dihydro-3H-1,2,4-triazol-3-one Specification

The 3H-1,2,4-Triazol-3-one,1,2-dihydro-, with the CAS registry number 930-33-6, is also known as 1,2,4-Triazole-3-ol. Its EINECS number is 213-214-6. This chemical's molecular formula is C2H3N3O and molecular weight is 85.06. What's more, its systematic name is 1,2-Dihydro-3H-1,2,4-triazol-3-one. Its classification codes are: TSCA Flag P; TSCA Flag S. It should stored at room temperature.

Physical properties of 3H-1,2,4-Triazol-3-one,1,2-dihydro- are: (1)ACD/LogP: -1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.5; (4)ACD/LogD (pH 7.4): -1.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.37; (8)ACD/KOC (pH 7.4): 3.94; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.91 Å2; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 19.22 cm3; (15)Molar Volume: 46.9 cm3; (16)Polarizability: 7.62×10-24 cm3; (17)Surface Tension: 82.6 dyne/cm; (18)Density: 1.81 g/cm3; (19)Flash Point: 203.4 °C; (20)Enthalpy of Vaporization: 69.11 kJ/mol; (21)Boiling Point: 412.6 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=NC(=O)NN1
(2)InChI: InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
(3)InChIKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N

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