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

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Name

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

EINECS N/A
CAS No. 26029-10-7 Density 1.19 g/cm3
PSA 69.51000 LogP 2.88980
Solubility N/A 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 N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 26029-10-7 (4-ISOBUTYL-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE) Hazard Symbols IrritantXi
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;

 

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

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