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

• ChemBase ID: 266337
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n1(ncnc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1ncnc1
• InChI: InChI=1S/C7H12N4/c1-3-8-4-2-7(1)11-6-9-5-10-11/h5-8H,1-4H2
• InChIKey: KFJYLCFNRATSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11042725
• PubChem SID: 164322247
• PubChem CID: 23532625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8661869
• LogD (pH = 7.4): -3.2500606
• Log P: -0.64165556
• Molar Refractivity: 54.2919 cm^3
• Polarizability: 16.185102 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -1.131

Product Information

• Purity: 95%