methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate

• ChemBase ID: 92953
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1cncn1Cc1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C11H11N3O2/c1-16-11(15)10-4-2-3-9(5-10)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
• InChIKey: VVXFDHSFRDDURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 3-(1,2,4-triazol-1-ylmethyl)benzoate
• Synonyms: methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate; Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate 90%

Database IDs

• CAS Number: 857284-24-3
• MDL Number: MFCD08060529
• PubChem SID: 162079651
• PubChem CID: 7537597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4423138
• LogD (pH = 7.4): 1.4425335
• Log P: 1.4425364
• Molar Refractivity: 70.7734 cm^3
• Polarizability: 22.048197 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%