[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 307321
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(c(nnc1)CN)CCc1ccccc1
• Canonical SMILES: NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C11H14N4/c12-8-11-14-13-9-15(11)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8,12H2
• InChIKey: RYZBREIEYUZCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(2-phenylethyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD08691577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9909196
• LogD (pH = 7.4): -0.29750803
• Log P: 0.33006942
• Molar Refractivity: 61.2937 cm^3
• Polarizability: 22.748396 Å^3
• Polar Surface Area: 56.73 Å^2