4-cyclopropyl-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252810
• Molecular Formular: C10H16N4S
• Molecular Mass: 224.32584
• Monoisotopic Mass: 224.10956753
• SMILES: n1(c(nnc1S)N1CCCCC1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)N1CCCCC1
• InChI: InChI=1S/C10H16N4S/c15-10-12-11-9(14(10)8-4-5-8)13-6-2-1-3-7-13/h8H,1-7H2,(H,12,15)
• InChIKey: QFXLWDJVSRBGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691156
• PubChem SID: 164308720
• PubChem CID: 16227440

CALCULATED PROPERTIES

• Acid pKa: 8.058596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.002192
• LogD (pH = 7.4): 1.92106
• Log P: 2.003682
• Molar Refractivity: 64.8639 cm^3
• Polarizability: 23.670595 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%