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

• ChemBase ID: 796078
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: [nH]1[nH]c(=S)nc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH][nH]c(=S)n1
• InChI: InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: DEVMOFPQIPHPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-p-tolyl-1H-1,2,4-triazole-3(2H)-thione 3,4-dihydro-2H-1,3,4-triazole-2-thione

Database IDs

• CAS Number: 64310-34-5

CALCULATED PROPERTIES

• Acid pKa: 10.858137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0055087
• LogD (pH = 7.4): 2.0054572
• Log P: 2.005637
• Molar Refractivity: 67.2831 cm^3
• Polarizability: 21.491066 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%