3-(3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239643
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: n1(c(n[nH]c1=S)c1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c(=S)n1C
• InChI: InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5H,1H3,(H,12,14)
• InChIKey: NDRGOILDSGYHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(3-chlorophenyl)-4-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD01442073
• PubChem SID: 164295553
• PubChem CID: 873461

CALCULATED PROPERTIES

• Acid pKa: 7.7478046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.009643
• LogD (pH = 7.4): 2.8652706
• Log P: 3.0119064
• Molar Refractivity: 61.5285 cm^3
• Polarizability: 23.415762 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%