methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 240568
• Molecular Formular: C12H9FN4O2
• Molecular Mass: 260.2238632
• Monoisotopic Mass: 260.07095377
• SMILES: c1(ncn(n1)Cc1c(C#N)cc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(n1)Cc1ccc(cc1C#N)F
• InChI: InChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-8-2-3-10(13)4-9(8)5-14/h2-4,7H,6H2,1H3
• InChIKey: JARVAGYVKCJWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
• Synonyms: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD22421775
• PubChem SID: 164296478
• PubChem CID: 71756582

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.723572
• LogD (pH = 7.4): 1.7235724
• Log P: 1.7235724
• Molar Refractivity: 76.3723 cm^3
• Polarizability: 23.681993 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%