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

• ChemBase ID: 272190
• Molecular Formular: C10H19ClN4S
• Molecular Mass: 262.80266
• Monoisotopic Mass: 262.10189531
• SMILES: n1(c(nnc1S)C1CCNCC1)C(C)C.Cl
• Canonical SMILES: CC(n1c(nnc1S)C1CCNCC1)C.Cl
• InChI: InChI=1S/C10H18N4S.ClH/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8;/h7-8,11H,3-6H2,1-2H3,(H,13,15);1H
• InChIKey: USWFDKJKXICOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380622
• PubChem SID: 164328100
• PubChem CID: 50988089

CALCULATED PROPERTIES

• Acid pKa: 7.9671154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.861765
• LogD (pH = 7.4): -0.23323262
• Log P: 0.36937773
• Molar Refractivity: 65.6485 cm^3
• Polarizability: 24.701647 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 0.703

Product Information

• Purity: 95%