4-(4-methylphenyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249865
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(c(nnc1S)N1CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1N1CCCC1
• InChI: InChI=1S/C13H16N4S/c1-10-4-6-11(7-5-10)17-12(14-15-13(17)18)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H,15,18)
• InChIKey: PIHAZIQNSWRCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-methylphenyl)-5-(pyrrolidin-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-methylphenyl)-5-pyrrolidin-1-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07325334
• PubChem SID: 164305775
• PubChem CID: 4962753

CALCULATED PROPERTIES

• Acid pKa: 8.15716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.902793
• LogD (pH = 7.4): 2.8360174
• Log P: 2.9039
• Molar Refractivity: 88.1898 cm^3
• Polarizability: 29.136604 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.727

Product Information

• Purity: 95%