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1H-1,2,4-Triazol-5-amine,3-[4-(trifluoromethyl)phenyl]- (178556-79-1)

Identification
Name:1H-1,2,4-Triazol-5-amine,3-[4-(trifluoromethyl)phenyl]-
Synonyms:1H-1,2,4-Triazol-3-amine,5-[4-(trifluoromethyl)phenyl]- (9CI);
CAS:178556-79-1
Molecular Formula: C9H7 F3 N4
Molecular Weight: 228.17
InChI: InChI=1/C9H7F3N4/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
Molecular Structure: (C9H7F3N4) 1H-1,2,4-Triazol-3-amine,5-[4-(trifluoromethyl)phenyl]- (9CI);
Properties
Density:1.469
Refractive index:1.566
Specification:

The 5-(4-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine with cas registry number of 178556-79-1, is also called 1H-1,2,4-Triazol-3-amine,5-[4-(trifluoromethyl)phenyl]- (9CI) .

Physical properties of 5-(4-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine :(1)ACD/LogP: 2.26; (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): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 358; (8)ACD/KOC (pH 7.4): 357; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.59 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 50.677 cm3; (15)Molar Volume: 155.279 cm3; (16)Polarizability: 20.09×10-24cm3; (17)Surface Tension: 49.356 dyne/cm; (18)Enthalpy of Vaporization: 64.01 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C .

You can still convert the following datas into molecular structure: (1)SMILES:FC(F)(F)c2ccc(c1nc(nn1)N)cc2; (2)InChI:InChI=1/C9H7F3N4/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16); (3)InChIKey:OPCMOBZOGLGRKI-UHFFFAOYAO; (4)Std. InChI:InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16); (5)Std. InChIKey:OPCMOBZOGLGRKI-UHFFFAOYSA-N.

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