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42131-33-9

Basic Information
CAS No.: 42131-33-9
Name: 1,2,4-Triazol-5-one
Molecular Structure:
Molecular Structure of 42131-33-9 (1,2,4-Triazol-5-one)
Formula: C2H3N3O
Molecular Weight: 85.06
Synonyms: 1,2,4-Triazol-5-One
EINECS:
Density: 1.767g/cm3
Melting Point: 235-237 °C
Boiling Point: 108.608ºC at 760 mmHg
Flash Point: 27.084ºC
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 54.15000
LogP: -1.09270
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  • 1,2,4-Triazol-5-one

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    1,2,4-Triazol-5-one

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  • 1,2,4-Triazol-5-one

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    42131-33-9

    1,2,4-Triazol-5-one

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    1,2,4-Triazol-5-one Molecular Formula C2H3N3O Molecular Weight 85.06 CAS Registry Number 42131-33-9 1,2,4-Triazol-5-one Iden…

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    42131-33-9

    1,2,4-Triazol-5-one

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Specification

The 1,2,4-Triazol-5-one, with the CAS registry number 42131-33-9, is also known as 1,2,4-Triazol-5-one. This chemical's molecular formula is C2HN3O and molecular weight is 83.05. Its systematic name is called 3H-1,2,4-triazol-3-one.

Physical properties of 1,2,4-Triazol-5-one: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.754; (13)Molar Refractivity: 19.222 cm3; (14)Molar Volume: 46.994 cm3; (15)Surface Tension: 82.689 dyne/cm; (16)Density: 1.767 g/cm3; (17)Flash Point: 27.084 °C; (18)Enthalpy of Vaporization: 34.738 kJ/mol; (19)Boiling Point: 108.608 °C at 760 mmHg; (20)Vapour Pressure: 25.722 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1/N=C\N=N\1
(2)InChI: InChI=1/C2HN3O/c6-2-3-1-4-5-2/h1H
(3)InChIKey: MDTUWBLTRPRXBX-UHFFFAOYAQ