4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 235685
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1(c(nnc1)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1cnnc1S
• InChI: InChI=1S/C9H9N3S/c1-7-4-2-3-5-8(7)12-6-10-11-9(12)13/h2-6H,1H3,(H,11,13)
• InChIKey: JNPLNRXTDYNMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 36017-19-3
• MDL Number: MFCD03900748
• PubChem SID: 164291595
• PubChem CID: 2079387

CALCULATED PROPERTIES

• Acid pKa: 7.90956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4026817
• LogD (pH = 7.4): 1.2911022
• Log P: 1.4044
• Molar Refractivity: 66.7469 cm^3
• Polarizability: 21.368826 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%