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

• ChemBase ID: 259049
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(nc(cn1)CCN)c1ccccc1
• Canonical SMILES: NCCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C10H12N4/c11-7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-5,8H,6-7,11H2
• InChIKey: ZCFJOOLNRHWRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-phenyl-1,2,3-triazol-4-yl)ethanamine
• Synonyms: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD11858150
• PubChem SID: 164314959
• PubChem CID: 39870928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6719708
• LogD (pH = 7.4): -1.3716674
• Log P: 0.6518
• Molar Refractivity: 66.3182 cm^3
• Polarizability: 21.6505 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%