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3H-1,2,4-Triazole-3-thione,4-ethyl-2,4-dihydro-5-phenyl-

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Name

3H-1,2,4-Triazole-3-thione,4-ethyl-2,4-dihydro-5-phenyl-

EINECS N/A
CAS No. 26131-61-3 Density 1.24 g/cm3
PSA 69.51000 LogP 2.25370
Solubility N/A Melting Point N/A
Formula C10H11N3S Boiling Point 286.6 °C at 760 mmHg
Molecular Weight 205.283 Flash Point 127.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 26131-61-3 (4-ETHYL-5-PHENYL-1,2,4-TRIAZOLE-3-THIOL) Hazard Symbols IrritantXi
Synonyms

4H-1,2,4-Triazole-3-thiol,4-ethyl-5-phenyl- (8CI);4-Ethyl-3-mercapto-5-phenyl-1,2,4-triazole;4-Ethyl-5-phenyl-4H-[1,2,4]triazole-3-thiol;AKOS BBS-00003283;TIMTEC-BB SBB009417;

Article Data 8

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

The CAS register number of 3H-1,2,4-Triazole-3-thione,4-ethyl-2,4-dihydro-5-phenyl- is 26131-61-3. It also can be called as 4-Ethyl-5-phenyl-4H-[1,2,4]triazole-3-thiol and the IUPAC name about this chemical is 4-ethyl-3-phenyl-1H-1,2,4-triazole-5-thione. The molecular formula about this chemical is C10H11N3S and the molecular weight is 205.28. This chemical is irritant and it may cause inflammation to the skin or other mucous membranes.

Physical properties about 3H-1,2,4-Triazole-3-thione,4-ethyl-2,4-dihydro-5-phenyl- are: (1)ACD/LogP: 1.11; (2)ACD/LogD (pH 5.5): 2.48; (3)ACD/LogD (pH 7.4): 1.16; (4)ACD/BCF (pH 5.5): 28.89; (5)ACD/BCF (pH 7.4): 1.38; (6)ACD/KOC (pH 5.5): 229.52; (7)ACD/KOC (pH 7.4): 10.96; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 50.93 Å2; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 60.73 cm3; (14)Molar Volume: 164.5 cm3; (15)Polarizability: 24.07x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 127.1 °C; (19)Enthalpy of Vaporization: 52.57 kJ/mol; (20)Boiling Point: 286.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00261 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(C(=N/N1)\c2ccccc2)CC
(2)InChI: InChI=1/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
(3)InChIKey: TWQMMYPNEWSRLM-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
(5)Std. InChIKey: TWQMMYPNEWSRLM-UHFFFAOYSA-N

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