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

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Name

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

EINECS N/A
CAS No. 26028-64-8 Density 1.3 g/cm3
PSA 69.51000 LogP 3.54320
Solubility N/A Melting Point N/A
Formula C12H14ClN3S Boiling Point 347.7 °C at 760 mmHg
Molecular Weight 267.782 Flash Point 164.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 26028-64-8 (5-(3-CHLOROPHENYL)-4-ISOBUTYL-4H-1,2,4-TRIAZOLE-3-THIOL) Hazard Symbols IrritantXi
Synonyms

4H-1,2,4-Triazole-3-thiol,5-(m-chlorophenyl)-4-isobutyl- (8CI);SALOR-INT L321435-1EA;5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol;

 

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

The CAS register number of 3H-1,2,4-Triazole-3-thione,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- is 26028-64-8. It also can be called as 5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol and the systematic name about this chemical is 5-(3-chlorophenyl)-4-(2-methylpropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The molecular formula about this chemical is C12H14ClN3S and the molecular weight is 267.78. 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,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.5; (4)ACD/BCF (pH 5.5): 53.75; (5)ACD/BCF (pH 7.4): 44.31; (6)ACD/KOC (pH 5.5): 602.39; (7)ACD/KOC (pH 7.4): 496.59; (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: 1.644; (13)Molar Refractivity: 74.36 cm3; (14)Molar Volume: 205.2 cm3; (15)Polarizability: 29.48x10-24cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.3 g/cm3; (18)Flash Point: 164.1 °C; (19)Enthalpy of Vaporization: 59.2 kJ/mol; (20)Boiling Point: 347.7 °C at 760 mmHg; (21)Vapour Pressure: 5.3E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(\C(=N/N1)c2cccc(Cl)c2)CC(C)C
(2)InChI: InChI=1/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(3)InChIKey: NPNVFRBBSDZLNK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(5)Std. InChIKey: NPNVFRBBSDZLNK-UHFFFAOYSA-N

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