5-benzyl-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234544
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)Cc1ccccc1)CCC
• Canonical SMILES: CCCn1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C12H15N3S/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
• InChIKey: CNJOWVZJYWWTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-benzyl-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05134119
• PubChem SID: 164290454
• PubChem CID: 951870

CALCULATED PROPERTIES

• Acid pKa: 8.032197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.73074
• LogD (pH = 7.4): 2.6449223
• Log P: 2.7321923
• Molar Refractivity: 70.044 cm^3
• Polarizability: 26.129593 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%