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Name |
3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-phenyl-5-(2-thienyl)- |
EINECS | N/A |
CAS No. | 57600-04-1 | Density | 1.41 g/cm3 |
PSA | 97.75000 | LogP | 3.28450 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H9N3S2 | Boiling Point | 375.8 °C at 760 mmHg |
Molecular Weight | 259.356 | Flash Point | 181.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
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)-; |
Article Data | 2 |
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