Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine |
EINECS | N/A |
CAS No. | 502686-01-3 | Density | 1.469 g/cm3 |
PSA | 68.32000 | LogP | 2.00280 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H7F3N4 | Boiling Point | 400.9 °C at 760 mmHg |
Molecular Weight | 228.177 | Flash Point | 196.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-1,2,4-Triazol-3-amine,5-[3-(trifluoromethyl)phenyl]- (9CI);4H-1,2,4-triazol-3-amine, 5-[3-(trifluoromethyl)phenyl]-;5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine; |
Article Data | 1 |
The 5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine, with the CAS registry number 502686-01-3, has the systematic name of 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine. And the molecular formula of the chemical is C9H7F3N4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.13; (6)ACD/BCF (pH 7.4): 30.25; (7)ACD/KOC (pH 5.5): 397.35; (8)ACD/KOC (pH 7.4): 399; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.95 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 50.67 cm3; (15)Molar Volume: 155.2 cm3; (16)Polarizability: 20.08×10-24cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.469 g/cm3; (19)Flash Point: 196.3 °C; (20)Enthalpy of Vaporization: 65.18 kJ/mol; (21)Boiling Point: 400.9 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc(c1)c2nc(nn2)N
(2)InChI: InChI=1/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
(3)InChIKey: KFQHVPAQPKJTHF-UHFFFAOYAS