5-amino-1-(naphthalen-1-yl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 277529
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(c(c(nn1)C(=O)O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1nnn(c1N)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10N4O2/c14-12-11(13(18)19)15-16-17(12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,14H2,(H,18,19)
• InChIKey: SWLHKIZQGPJQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(naphthalen-1-yl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(naphthalen-1-yl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-amino-1-(naphthalen-1-yl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01678702
• PubChem SID: 164333439
• PubChem CID: 3053683

CALCULATED PROPERTIES

• Acid pKa: 3.636557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.760919
• LogD (pH = 7.4): -0.70864177
• Log P: 2.6214635
• Molar Refractivity: 70.0648 cm^3
• Polarizability: 27.498682 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%