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

• ChemBase ID: 277530
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1(c(cnn1)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1cnnn1c1cccc2c1cccc2
• InChI: InChI=1S/C12H10N4/c13-12-8-14-15-16(12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,13H2
• InChIKey: BMCOKCKNGPYJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686463
• PubChem SID: 164333440
• PubChem CID: 54594661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.928009
• LogD (pH = 7.4): 1.92803
• Log P: 1.9280303
• Molar Refractivity: 63.1806 cm^3
• Polarizability: 25.223715 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%