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

• ChemBase ID: 114723
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(c2ncccc2N)ncnc1
• Canonical SMILES: Nc1cccnc1n1cncn1
• InChI: InChI=1S/C7H7N5/c8-6-2-1-3-10-7(6)12-5-9-4-11-12/h1-5H,8H2
• InChIKey: YCEYUGJVAQMPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103092-75-7
• MDL Number: MFCD08700181
• PubChem SID: 162100669
• PubChem CID: 13911194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07979532
• LogD (pH = 7.4): -0.07959868
• Log P: -0.07959617
• Molar Refractivity: 46.4508 cm^3
• Polarizability: 16.115347 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Partition Coefficient: -0.87947
• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%; 95+%