5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 232369
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: [nH]1c(nnc1S)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
• InChIKey: MQZUQQWBBMVHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Ethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD06654943
• PubChem SID: 164288279
• PubChem CID: 2459134

CALCULATED PROPERTIES

• Acid pKa: 8.010211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6531758
• LogD (pH = 7.4): 2.552227
• Log P: 2.6545417
• Molar Refractivity: 71.4559 cm^3
• Polarizability: 23.207993 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%