4-butyl-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 77253
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)c1ccccc1)CCCC
• Canonical SMILES: CCCCn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
• InChIKey: YBXVDDJJTWCFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-butyl-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Butyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05150501
• PubChem SID: 162042126
• PubChem CID: 2219372

CALCULATED PROPERTIES

• Acid pKa: 8.200874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2432284
• LogD (pH = 7.4): 3.1829202
• Log P: 3.2441266
• Molar Refractivity: 80.584 cm^3
• Polarizability: 26.897114 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true