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

• ChemBase ID: 256042
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: c1(nnn(c1)c1ccc(N)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)c1ccc(cc1)N
• InChI: InChI=1S/C10H10N4O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-7(11)3-5-8/h2-6H,11H2,1H3
• InChIKey: KRTYKWWVPCSZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686730
• PubChem SID: 164311952
• PubChem CID: 28819360

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.014465
• LogD (pH = 7.4): 1.0382775
• Log P: 1.0385898
• Molar Refractivity: 59.1304 cm^3
• Polarizability: 22.114925 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%