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

• ChemBase ID: 267916
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1cnn(c1)CC(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C10H12N4/c11-10(6-14-8-12-7-13-14)9-4-2-1-3-5-9/h1-5,7-8,10H,6,11H2
• InChIKey: FYJDNCPFUPXEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735269
• PubChem SID: 164323826
• PubChem CID: 16788501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2197006
• LogD (pH = 7.4): -0.9540513
• Log P: 0.7018426
• Molar Refractivity: 66.3681 cm^3
• Polarizability: 20.973099 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.136

Product Information

• Purity: 95%