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

• ChemBase ID: 270942
• Molecular Formular: C10H17ClN4S
• Molecular Mass: 260.78678
• Monoisotopic Mass: 260.08624524
• SMILES: n1(c(nnc1S)C1CCNCC1)C1CC1.Cl
• Canonical SMILES: Sc1nnc(n1C1CC1)C1CCNCC1.Cl
• InChI: InChI=1S/C10H16N4S.ClH/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7;/h7-8,11H,1-6H2,(H,13,15);1H
• InChIKey: QAGYIZGOMPYJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15200708
• PubChem SID: 164326852
• PubChem CID: 50988807

CALCULATED PROPERTIES

• Acid pKa: 7.859666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0960703
• LogD (pH = 7.4): -0.46124196
• Log P: 0.06727468
• Molar Refractivity: 63.6923 cm^3
• Polarizability: 23.977303 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318 - 320°C
• Hydrophobicity(logP): 0.449

Product Information

• Purity: 95%