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

• ChemBase ID: 272188
• Molecular Formular: C10H17ClN4S
• Molecular Mass: 260.78678
• Monoisotopic Mass: 260.08624524
• SMILES: n1(c(nnc1S)C1CNCCC1)C1CC1.Cl
• Canonical SMILES: Sc1nnc(n1C1CC1)C1CCCNC1.Cl
• InChI: InChI=1S/C10H16N4S.ClH/c15-10-13-12-9(14(10)8-3-4-8)7-2-1-5-11-6-7;/h7-8,11H,1-6H2,(H,13,15);1H
• InChIKey: LTBOXWBBMADVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380621
• PubChem SID: 164328098
• PubChem CID: 50988805

CALCULATED PROPERTIES

• Acid pKa: 7.830006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.912827
• LogD (pH = 7.4): -0.27617523
• Log P: 0.20016007
• Molar Refractivity: 63.5383 cm^3
• Polarizability: 23.977112 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%