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

• ChemBase ID: 245728
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(nc[nH]n1)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1n[nH]cn1
• InChI: InChI=1S/C7H12N4/c1-2-4-8-6(3-1)7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
• InChIKey: RONDMOYIJWDSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14640994
• PubChem SID: 164301638
• PubChem CID: 61361223

CALCULATED PROPERTIES

• Acid pKa: 8.7736635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2450056
• LogD (pH = 7.4): 0.29004383
• Log P: 0.42097658
• Molar Refractivity: 43.5655 cm^3
• Polarizability: 16.26205 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.07

Product Information

• Purity: 95%