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

Name
4-ISOBUTYL-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE
EINECS
CAS No. 26029-10-7
Density 1.19 g/cm³
Solubility
Melting Point 187-189 °C
Formula C₁₂H₁₅N₃S
Boiling Point 313 °C at 760 mmHg
Molecular Weight 233.337
Flash Point 143.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4H-1,2,4-Triazole-3-thiol,4-isobutyl-5-phenyl- (8CI);4-Isobutyl-5-phenyl-4h-1,2,4-triazol-3-ylhydrosulfide;4-Isobutyl-5-phenyl-4h-1,2,4-triazole-3-thiol;
PSA 69.51000
LogP 2.88980

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

The CAS register number of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-(2-methylpropyl)-5-phenyl- is 26029-10-7. It also can be called as 4-Isobutyl-5-phenyl-4h-1,2,4-triazole-3-thiol and the IUPAC name about this chemical is 4-(2-methylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione. The molecular formula about this chemical is C₁₂H₁₅N₃S and the molecular weight is 233.33. 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,2,4-dihydro-4-(2-methylpropyl)-5-phenyl- are: (1)ACD/LogP: 1.99; (2)ACD/LogD (pH 5.5): 3.3; (3)ACD/LogD (pH 7.4): 2.01; (4)ACD/BCF (pH 5.5): 117.7; (5)ACD/BCF (pH 7.4): 6.02; (6)ACD/KOC (pH 5.5): 604.05; (7)ACD/KOC (pH 7.4): 30.87; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 50.93 Å²; (12)Index of Refraction: 1.63; (13)Molar Refractivity: 69.76 cm³; (14)Molar Volume: 195.9 cm³; (15)Polarizability: 27.65x10^-24cm³; (16)Surface Tension: 40.8 dyne/cm; (17)Density: 1.19 g/cm³; (18)Flash Point: 143.1 °C; (19)Enthalpy of Vaporization: 55.41 kJ/mol; (20)Boiling Point: 313 °C at 760 mmHg; (21)Vapour Pressure: 0.000509 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(\C(=N/N1)c2ccccc2)CC(C)C
(2)InChI: InChI=1/C12H15N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
(3)InChIKey: FPKHPCNVTZTQPN-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H15N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
(5)Std. InChIKey: FPKHPCNVTZTQPN-UHFFFAOYSA-N

Product Name

4-ISOBUTYL-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE

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

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