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

• ChemBase ID: 256969
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1([nH]c(nn1)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1nnc([nH]1)c1cccc2c1cccc2
• InChI: InChI=1S/C12H10N4/c13-12-14-11(15-16-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,13,14,15,16)
• InChIKey: RWDMSXRQOHSDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182378
• PubChem SID: 164312879
• PubChem CID: 3697937

CALCULATED PROPERTIES

• Acid pKa: 10.358062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7621258
• LogD (pH = 7.4): 1.7634511
• Log P: 1.7638952
• Molar Refractivity: 74.9545 cm^3
• Polarizability: 25.231323 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%