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

• ChemBase ID: 266530
• Molecular Formular: C8H16Cl2N4
• Molecular Mass: 239.14544
• Monoisotopic Mass: 238.07520189
• SMILES: n1c(n[nH]c1C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1[nH]nc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H14N4.2ClH/c1-6-10-8(12-11-6)7-2-4-9-5-3-7;;/h7,9H,2-5H2,1H3,(H,10,11,12);2*1H
• InChIKey: NRKZSTHLHDSZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209693
• PubChem SID: 164322440
• PubChem CID: 47002730

CALCULATED PROPERTIES

• Acid pKa: 12.215887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9535666
• LogD (pH = 7.4): -2.0364234
• Log P: 0.37380204
• Molar Refractivity: 48.4162 cm^3
• Polarizability: 17.94529 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%