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

• ChemBase ID: 252842
• Molecular Formular: C11H18N4S
• Molecular Mass: 238.35242
• Monoisotopic Mass: 238.1252176
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)C1CC1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1C1CC1)S
• InChI: InChI=1S/C11H18N4S/c1-8-4-6-14(7-5-8)10-12-13-11(16)15(10)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,16)
• InChIKey: GJRSBHMBPMQTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691177
• PubChem SID: 164308752
• PubChem CID: 16227457

CALCULATED PROPERTIES

• Acid pKa: 8.115319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2893522
• LogD (pH = 7.4): 2.2173226
• Log P: 2.290701
• Molar Refractivity: 69.4125 cm^3
• Polarizability: 25.507719 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.494

Product Information

• Purity: 95%