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

• ChemBase ID: 306716
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(n[nH]c1CCN)c1ccccc1
• Canonical SMILES: NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C10H12N4/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,13,14)
• InChIKey: FJGWIYGKBUMGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine; 2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanamine; 2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine; 2-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE

Database IDs

• CAS Number: 61012-39-3
• MDL Number: MFCD00985214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6415231
• LogD (pH = 7.4): -1.7758878
• Log P: 0.013716738
• Molar Refractivity: 66.8304 cm^3
• Polarizability: 21.670633 Å^3
• Polar Surface Area: 67.59 Å^2
• Acid pKa: 10.453635
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%