5-(piperidin-1-yl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 268909
• Molecular Formular: C7H13N5
• Molecular Mass: 167.21162
• Monoisotopic Mass: 167.11709544
• SMILES: c1([nH]c(nn1)N)N1CCCCC1
• Canonical SMILES: Nc1nnc([nH]1)N1CCCCC1
• InChI: InChI=1S/C7H13N5/c8-6-9-7(11-10-6)12-4-2-1-3-5-12/h1-5H2,(H3,8,9,10,11)
• InChIKey: NYFADZKSTISBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(piperidin-1-yl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(piperidin-1-yl)-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD16817453
• PubChem SID: 164324819
• PubChem CID: 13789692

CALCULATED PROPERTIES

• Acid pKa: 11.386029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37932834
• LogD (pH = 7.4): 0.39210132
• Log P: 0.39230818
• Molar Refractivity: 49.4466 cm^3
• Polarizability: 17.048908 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%