3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-diphenyl- supplier

Name
4,5-DIPHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
EINECS
CAS No. 6596-82-3
Article Data33
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point 287 °C
Formula C₁₄H₁₁N₃S
Boiling Point 367.9 °C at 760 mmHg
Molecular Weight 253.327
Flash Point 176.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4H-1,2,4-Triazole-3-thiol,4,5-diphenyl- (6CI,7CI);D2-1,2,4-Triazoline-5-thione, 3,4-diphenyl- (8CI);3,4-Diphenyl-1,2,4-triazoline-5-thione;3,4-Diphenyl-5-mercapto-1,2,4-triazole;4,5-Diphenyl-3-mercapto-1,2,4-triazole;
PSA 69.51000
LogP 3.22300

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-diphenyl- Specification

The systematic name of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-diphenyl- is 4,5-diphenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione. With the CAS registry number 6596-82-3, it is also named as 3,4-Diphenyl-1,2,4-triazoline-5-thione. In addition, its molecular formula is C₁₄H₁₁N₃S and its molecular weight is 253.32.

The other characteristics of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-diphenyl- can be summarized as: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 552.8; (6)ACD/BCF (pH 7.4): 13.67; (7)ACD/KOC (pH 5.5): 1925.51; (8)ACD/KOC (pH 7.4): 47.62; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 76.8 cm³; (15)Molar Volume: 201.3 cm³; (16)Polarizability: 30.44×10^-24cm³; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 176.3 °C; (20)Enthalpy of Vaporization: 61.45 kJ/mol; (21)Boiling Point: 367.9 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: S=C2N(c1ccccc1)\C(=N/N2)c3ccccc3
(2)InChI: InChI=1/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
(3)InChIKey: QGTQPTZBBLHLBV-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
(5)Std. InChIKey: QGTQPTZBBLHLBV-UHFFFAOYSA-N

Product Name

4,5-DIPHENYL-4H-1,2,4-TRIAZOLE-3-THIOL

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-diphenyl- Specification

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