5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine supplier

Name
5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine
EINECS
CAS No. 502686-01-3
Article Data1
CAS DataBase
Density 1.469 g/cm³
Solubility
Melting Point
Formula C₉H₇F₃N₄
Boiling Point 400.9 °C at 760 mmHg
Molecular Weight 228.177
Flash Point 196.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 68.32000
LogP 2.00280

5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine Specification

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

Product Name

5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine

5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine Specification

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