4-(butan-2-yl)-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 267073
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)c1ccccc1)C(CC)C
• Canonical SMILES: CCC(n1c(S)nnc1c1ccccc1)C
• InChI: InChI=1S/C12H15N3S/c1-3-9(2)15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,16)
• InChIKey: YPQKLXYZNMLSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-phenyl-4-(sec-butyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(butan-2-yl)-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11203123
• PubChem SID: 164322983
• PubChem CID: 43149360

CALCULATED PROPERTIES

• Acid pKa: 8.197784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.215232
• LogD (pH = 7.4): 3.1545217
• Log P: 3.216133
• Molar Refractivity: 80.4018 cm^3
• Polarizability: 26.89706 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.359

Product Information

• Purity: 95%