methyl 5-(1H-1,2,4-triazol-1-ylmethyl)furan-2-carboxylate

• ChemBase ID: 124736
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(oc(cc1)Cn1ncnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)Cn1cncn1
• InChI: InChI=1S/C9H9N3O3/c1-14-9(13)8-3-2-7(15-8)4-12-6-10-5-11-12/h2-3,5-6H,4H2,1H3
• InChIKey: RTRIEVMZWYJOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1H-1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
• Synonyms: methyl 5-((1H-1,2,4-triazol-1-yl)methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162219089
• PubChem CID: 18801937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42257005
• LogD (pH = 7.4): 0.42278138
• Log P: 0.4227841
• Molar Refractivity: 63.0418 cm^3
• Polarizability: 19.030405 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true