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

• ChemBase ID: 282543
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(c2cc(c(nc2)OC)N)ncnc1
• Canonical SMILES: COc1ncc(cc1N)n1cncn1
• InChI: InChI=1S/C8H9N5O/c1-14-8-7(9)2-6(3-11-8)13-5-10-4-12-13/h2-5H,9H2,1H3
• InChIKey: GPBVYMVRDXALHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089650
• PubChem SID: 180668074
• PubChem CID: 50989279

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23829165
• LogD (pH = 7.4): -0.23728034
• Log P: -0.23726743
• Molar Refractivity: 52.914 cm^3
• Polarizability: 19.308826 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%