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

• ChemBase ID: 244773
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(n(cnn1)C)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)c1nncn1C
• InChI: InChI=1S/C8H9N5/c1-13-5-11-12-8(13)6-2-3-10-7(9)4-6/h2-5H,1H3,(H2,9,10)
• InChIKey: VDWPAVNSWCGVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20307427
• PubChem SID: 164300683
• PubChem CID: 64395616

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57911485
• LogD (pH = 7.4): -0.31418756
• Log P: -0.3093704
• Molar Refractivity: 62.0843 cm^3
• Polarizability: 18.53729 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.612

Product Information

• Purity: 95%