3-(naphthalen-2-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 268930
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1c(n[nH]c1N)c1cc2c(cc1)cccc2
• Canonical SMILES: Nc1[nH]nc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10N4/c13-12-14-11(15-16-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,13,14,15,16)
• InChIKey: OIRAFYCODYLUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(naphthalen-2-yl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(naphthalen-2-yl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD05182410
• PubChem SID: 164324840
• PubChem CID: 3297261

CALCULATED PROPERTIES

• Acid pKa: 11.481418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8914113
• LogD (pH = 7.4): 2.9007285
• Log P: 2.900884
• Molar Refractivity: 74.9545 cm^3
• Polarizability: 25.223871 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%