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26131-61-3

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Basic Information
CAS No.: 26131-61-3
Name: 4-ETHYL-5-PHENYL-1,2,4-TRIAZOLE-3-THIOL
Article Data: 8
Molecular Structure:
Molecular Structure of 26131-61-3 (4-ETHYL-5-PHENYL-1,2,4-TRIAZOLE-3-THIOL)
Formula: C10H11N3S
Molecular Weight: 205.283
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;
Density: 1.24 g/cm3
Boiling Point: 286.6 °C at 760 mmHg
Flash Point: 127.1 °C
Hazard Symbols: IrritantXi
PSA: 69.51000
LogP: 2.25370
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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