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

• ChemBase ID: 309516
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n1(cnnc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C7H12N4/c1-3-8-4-2-7(1)11-5-9-10-6-11/h5-8H,1-4H2
• InChIKey: OQHDZWPNEOFLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690261-92-8
• MDL Number: MFCD10698546

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.46301
• LogD (pH = 7.4): -3.8505583
• Log P: -1.2382416
• Molar Refractivity: 44.2821 cm^3
• Polarizability: 16.193684 Å^3
• Polar Surface Area: 42.74 Å^2

PROPERTIES

Product Information

• Purity: 98%