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3213-91-0

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Basic Information
CAS No.: 3213-91-0
Name: 3-Methyl-5-phenyl-1H-1,2,4-triazole
Article Data: 20
Molecular Structure:
Molecular Structure of 3213-91-0 (3-Methyl-5-phenyl-1H-1,2,4-triazole)
Formula: C9H9N3
Molecular Weight: 159.191
Synonyms: 3-Methyl-5-phenyl-1H-1,2,4-triazole;3-Methyl-5-phenyl-1,2,4-triazole;3-Phenyl-5-methyl-1,2,4-triazole;5-Methyl-3-phenyl-1H-[1,2,4]triazole;
Density: 1.172 g/cm3
Melting Point: 166-167 °C
Boiling Point: 354.1 °C at 760 mmHg
Flash Point: 169.8 °C
PSA: 41.57000
LogP: 1.78010
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Specification

The 1H-1,2,4-Triazole, 3-methyl-5-phenyl-, with the CAS registry number 3213-91-0, is also known as 3-Methyl-5-phenyl-1,2,4-triazole. This chemical's molecular formula is C9H9N3 and molecular weight is 159.19. What's more, its systematic name is 5-methyl-3-phenyl-1H-1,2,4-triazole. 

Physical properties of 1H-1,2,4-Triazole, 3-methyl-5-phenyl- are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.72; (6)ACD/BCF (pH 7.4): 11.76; (7)ACD/KOC (pH 5.5): 202.3; (8)ACD/KOC (pH 7.4): 203.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 46.28 cm3; (15)Molar Volume: 135.7 cm3; (16)Polarizability: 18.34×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 169.8 °C; (20)Enthalpy of Vaporization: 59.91 kJ/mol; (21)Boiling Point: 354.1 °C at 760 mmHg; (22)Vapour Pressure: 3.43E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(nnc1C)c2ccccc2
(2)InChI: InChI=1S/C9H9N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
(3)InChIKey:UJCLXNPHJKRLPX-UHFFFAOYSA-N