methyl 1-(2-aminophenyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 256043
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnc(c1)C(=O)OC)c1c(N)cccc1
• Canonical SMILES: COC(=O)c1nnn(c1)c1ccccc1N
• InChI: InChI=1S/C10H10N4O2/c1-16-10(15)8-6-14(13-12-8)9-5-3-2-4-7(9)11/h2-6H,11H2,1H3
• InChIKey: FSDBEVNKQDEPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-aminophenyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-aminophenyl)-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-(2-aminophenyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD10686731
• PubChem SID: 164311953
• PubChem CID: 25312763

CALCULATED PROPERTIES

• Molar Refractivity: 59.1304 cm^3
• Polarizability: 22.11923 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0347197
• LogD (pH = 7.4): 1.0385408
• Log P: 1.0385898

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%