6-(1H-1,2,4-triazol-1-yl)pyridin-3-amine

• ChemBase ID: 254423
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(ncnc1)c1ncc(N)cc1
• Canonical SMILES: Nc1ccc(nc1)n1cncn1
• InChI: InChI=1S/C7H7N5/c8-6-1-2-7(10-3-6)12-5-9-4-11-12/h1-5H,8H2
• InChIKey: IIZQQUPRQNILGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,2,4-triazol-1-yl)pyridin-3-amine
• IUPAC Traditional name: 6-(1,2,4-triazol-1-yl)pyridin-3-amine
• Synonyms: 6-(1H-1,2,4-triazol-1-yl)pyridin-3-amine

Database IDs

• MDL Number: MFCD08700226
• PubChem SID: 164310333
• PubChem CID: 16772327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07977275
• LogD (pH = 7.4): -0.0795984
• Log P: -0.07959617
• Molar Refractivity: 46.4508 cm^3
• Polarizability: 16.11135 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%