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

• ChemBase ID: 270995
• Molecular Formular: C8H15ClN4S
• Molecular Mass: 234.7495
• Monoisotopic Mass: 234.07059518
• SMILES: n1(c(nnc1S)C1CCNCC1)C.Cl
• Canonical SMILES: Sc1nnc(n1C)C1CCNCC1.Cl
• InChI: InChI=1S/C8H14N4S.ClH/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6;/h6,9H,2-5H2,1H3,(H,11,13);1H
• InChIKey: DPKWYYCRBOAGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15200707
• PubChem SID: 164326905
• PubChem CID: 50988491

CALCULATED PROPERTIES

• Acid pKa: 7.8523655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5564835
• LogD (pH = 7.4): -0.9215763
• Log P: -0.39782643
• Molar Refractivity: 56.4811 cm^3
• Polarizability: 21.02496 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%