3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride

• ChemBase ID: 238523
• Molecular Formular: C8H15ClN4
• Molecular Mass: 202.6845
• Monoisotopic Mass: 202.09852418
• SMILES: n1c(n[nH]c1C)C1CNCCC1.Cl
• Canonical SMILES: Cc1[nH]nc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C8H14N4.ClH/c1-6-10-8(12-11-6)7-3-2-4-9-5-7;/h7,9H,2-5H2,1H3,(H,10,11,12);1H
• InChIKey: AORUZXUPRQZRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride
• Synonyms: 3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD22375402
• PubChem SID: 164294433
• PubChem CID: 71756184

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.752237
• LogD (pH = 7.4): -1.531037
• Log P: 0.51974165
• Molar Refractivity: 48.2622 cm^3
• Polarizability: 17.94515 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.150718
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%