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CAS No.: | 38345-23-2 |
---|---|
Name: | 3-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C8H8N4 |
Molecular Weight: | 160.178 |
Synonyms: | 3-Phenyl-4H-1,2,4-triazol-4-amine; |
Density: | 1.32 g/cm3 |
Boiling Point: | 371.3 °C at 760 mmHg |
Flash Point: | 178.4 °C |
PSA: | 56.73000 |
LogP: | 1.24010 |
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The 4H-1,2,4-Triazol-4-amine,3-phenyl-, with the CAS registry number of 38345-23-2, is also known as 3-Phenyl-4H-1,2,4-triazol-4-amine. Its molecular formula is C8H8N4 and molecular weight is 160.175920. What's more, its IUPAC name is 3-Phenyl-1,2,4-triazol-4-amine.
Physical properties about the 4H-1,2,4-Triazol-4-amine,3-phenyl- are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.76; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 89.64; (8)ACD/KOC (pH 7.4): 90.45; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.95 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 46.29 cm3; (15)Molar Volume: 121.2 cm3; (16)Surface Tension: 57.8 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 178.4 °C; (19)Enthalpy of Vaporization: 61.83 kJ/mol; (20)Boiling Point: 371.3 °C at 760 mmHg; (21)Vapour Pressure: 1.04E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n2nc(c1ccccc1)n(N)c2
(2) InChI: InChI=1/C8H8N4/c9-12-6-10-11-8(12)7-4-2-1-3-5-7/h1-6H,9H2
(3) InChIKey: DVJJKDFCKNSIDG-UHFFFAOYAL