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

Name
4-ETHYL-5-PHENYL-1,2,4-TRIAZOLE-3-THIOL
EINECS
CAS No. 26131-61-3
Article Data8
CAS DataBase
Density 1.24 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁N₃S
Boiling Point 286.6 °C at 760 mmHg
Molecular Weight 205.283
Flash Point 127.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
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;
PSA 69.51000
LogP 2.25370

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

Product Name

4-ETHYL-5-PHENYL-1,2,4-TRIAZOLE-3-THIOL

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

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