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

• ChemBase ID: 282544
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(c2cc(c(nc2)OCC)N)ncnc1
• Canonical SMILES: CCOc1ncc(cc1N)n1cncn1
• InChI: InChI=1S/C9H11N5O/c1-2-15-9-8(10)3-7(4-12-9)14-6-11-5-13-14/h3-6H,2,10H2,1H3
• InChIKey: QXRZROWDPLWANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089651
• PubChem SID: 180668075
• PubChem CID: 50988024

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11858448
• LogD (pH = 7.4): 0.11952847
• Log P: 0.11954052
• Molar Refractivity: 57.6626 cm^3
• Polarizability: 21.143291 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%