3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- supplier

Name
4-PHENYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE
EINECS
CAS No. 57600-04-1
Article Data2
CAS DataBase
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₁₂H₉N₃S₂
Boiling Point 375.8 °C at 760 mmHg
Molecular Weight 259.356
Flash Point 181.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4-Phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-thiol;4-Phenyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;4H-1,2,4-triazole-3-thiol, 4-phenyl-5-(2-thienyl)-;
PSA 97.75000
LogP 3.28450

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- Specification

The CAS register number of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- is 57600-04-1. It also can be called as 4H-1,2,4-triazole-3-thiol, 4-phenyl-5-(2-thienyl)- and the systematic name about this chemical is 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The molecular formula about this chemical is C₁₂H₉N₃S₂ and the molecular weight is 259.35.

Physical properties about 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- are: (1)ACD/LogP: 2.01; (2)ACD/LogD (pH 5.5): 3.67; (3)ACD/LogD (pH 7.4): 2.04; (4)ACD/BCF (pH 5.5): 215.65; (5)ACD/BCF (pH 7.4): 5.02; (6)ACD/KOC (pH 5.5): 881.62; (7)ACD/KOC (pH 7.4): 20.54; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 79.17Å²; (12)Index of Refraction: 1.757; (13)Molar Refractivity: 75.4 cm³; (14)Molar Volume: 183.6 cm³; (15)Polarizability: 29.89x10^-24cm³; (16)Surface Tension: 57.2 dyne/cm; (17)Enthalpy of Vaporization: 62.33 kJ/mol; (18)Boiling Point: 375.8 °C at 760 mmHg; (19)Vapour Pressure: 7.6E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2N\N=C(\c1sccc1)N2c3ccccc3
(2)InChI: InChI=1/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
(3)InChIKey: SCZDETZAWGOQLX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
(5)Std. InChIKey: SCZDETZAWGOQLX-UHFFFAOYSA-N

Product Name

4-PHENYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- Specification

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