2-(1H-1,2,4-triazol-1-ylmethyl)piperidine

• ChemBase ID: 271400
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1cnn(c1)CC1NCCCC1
• Canonical SMILES: C1CCC(NC1)Cn1cncn1
• InChI: InChI=1S/C8H14N4/c1-2-4-10-8(3-1)5-12-7-9-6-11-12/h6-8,10H,1-5H2
• InChIKey: RYHAXZZMCHTQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16075577
• PubChem SID: 164327310
• PubChem CID: 54592631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.939056
• LogD (pH = 7.4): -2.0185187
• Log P: 0.260316
• Molar Refractivity: 58.6721 cm^3
• Polarizability: 18.02266 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%