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29527-27-3

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Basic Information
CAS No.: 29527-27-3
Name: 4-triazole-3-thiol,5-(p-chlorophenyl)-4-methyl-4h-2
Article Data: 6
Molecular Structure:
Molecular Structure of 29527-27-3 (4-triazole-3-thiol,5-(p-chlorophenyl)-4-methyl-4h-2)
Formula: C9H8ClN3S
Molecular Weight: 225.702
Synonyms: 4H-1,2,4-Triazole-3-thiol,5-(p-chlorophenyl)-4-methyl- (8CI);
Density: 1.43 g/cm3
Boiling Point: 298.4 °C at 760 mmHg
Flash Point: 134.3 °C
Hazard Symbols: IrritantXi
PSA: 69.51000
LogP: 2.42420
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Specification

The 3H-1,2,4-Triazole-3-thione,5-(4-chlorophenyl)-2,4-dihydro-4-methyl-, with the CAS registry number 29527-27-3, is also known as 5-(p-Chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol. This chemical's molecular formula is C9H8ClN3S and molecular weight is 225.7. Its IUPAC name is called 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione. This chemical's classification code is Drug / Therapeutic Agent. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties of 3H-1,2,4-Triazole-3-thione,5-(4-chlorophenyl)-2,4-dihydro-4-methyl-: (1)ACD/LogP: 1.17; (2)ACD/LogD (pH 5.5): 2.78; (3)ACD/LogD (pH 7.4): 1.25; (4)ACD/BCF (pH 5.5): 51.47; (5)ACD/BCF (pH 7.4): 1.49; (6)ACD/KOC (pH 5.5): 364.28; (7)ACD/KOC (pH 7.4): 10.58; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.696; (12)Molar Refractivity: 60.72 cm3; (13)Molar Volume: 157.7 cm3; (14)Surface Tension: 48.3 dyne/cm; (15)Density: 1.43 g/cm3; (16)Flash Point: 134.3 °C; (17)Enthalpy of Vaporization: 53.84 kJ/mol; (18)Boiling Point: 298.4 °C at 760 mmHg; (19)Vapour Pressure: 0.00127 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C(=NNC1=S)C2=CC=C(C=C2)Cl
(2)InChI: InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
(3)InChIKey: HAWRMYDVPCGDJW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 800mg/kg (800mg/kg)   Journal of Medicinal Chemistry. Vol. 31, Pg. 1253, 1988.