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

• ChemBase ID: 74231
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: n1c([nH]c(n1)c1ccc(cc1)CCCCC)S
• Canonical SMILES: CCCCCc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
• InChIKey: QJXDYMISGLBANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-pentylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-pentylphenyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-n-Pentylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00105100
• PubChem SID: 162039150
• PubChem CID: 2737110

CALCULATED PROPERTIES

• Polarizability: 28.743341 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.920642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9865866
• LogD (pH = 7.4): 3.864066
• Log P: 3.9882476
• Molar Refractivity: 85.2589 cm^3

PROPERTIES

Physical Property

• Melting Point: 190-193°C

Safety Information

• Storage Warning: Irritant