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

• ChemBase ID: 286376
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(nnc[nH]1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C7H12N4/c1-3-8-4-2-6(1)7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
• InChIKey: YPPVPNFMCXRUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14640969; MFCD14581791
• PubChem SID: 180671907
• PubChem CID: 56737789

CALCULATED PROPERTIES

• Acid pKa: 10.856391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.096963
• LogD (pH = 7.4): -3.368852
• Log P: -1.2428589
• Molar Refractivity: 44.1013 cm^3
• Polarizability: 16.196247 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.925

Product Information

• Purity: 95%