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3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(phenylmethyl)-

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Name

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(phenylmethyl)-

EINECS N/A
CAS No. 51291-31-7 Density 1.24 g/cm3
PSA 69.51000 LogP 1.69460
Solubility N/A Melting Point N/A
Formula C10H11N3S Boiling Point 300.4 °C at 760 mmHg
Molecular Weight 205.283 Flash Point 135.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 51291-31-7 (5-BENZYL-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL) Hazard Symbols N/A
Synonyms

4H-1,2,4-Triazole-3-thiol,5-benzyl-4-methyl- (6CI,7CI);5-Benzyl-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-Benzyl-4-methyl-4H-1,2,4-triazole-3-thiol;

Article Data 2

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(phenylmethyl)- Specification

The 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(phenylmethyl)-, with the CAS registry number 51291-31-7, is also known as 5-Benzyl-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione. This chemical's molecular formula is C10H11N3S and molecular weight is 205.28. What's more, its systematic name is 5-Benzyl-4-methyl-4H-1,2,4-triazole-3-thiol. 

Physical properties of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(phenylmethyl)- are: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 2.57; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.69; (8)ACD/KOC (pH 7.4): 5.36; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.93 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 60.73 cm3; (15)Molar Volume: 164.5 cm3; (16)Polarizability: 24.07×10-24 cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 135.5 °C; (20)Enthalpy of Vaporization: 54.04 kJ/mol; (21)Boiling Point: 300.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00112 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C(=NNC1=S)CC2=CC=CC=C2
(2)InChI: InChI=1S/C10H11N3S/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
(3)InChIKey: MJOLNPWSILTXMX-UHFFFAOYSA-N

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