2-[5-(morpholin-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]acetonitrile

• ChemBase ID: 231886
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(n(c(nn1)CC#N)c1ccccc1)N1CCOCC1
• Canonical SMILES: N#CCc1nnc(n1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C14H15N5O/c15-7-6-13-16-17-14(18-8-10-20-11-9-18)19(13)12-4-2-1-3-5-12/h1-5H,6,8-11H2
• InChIKey: PTCNYFGVMXKKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholin-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(morpholin-4-yl)-4-phenyl-1,2,4-triazol-3-yl]acetonitrile
• Synonyms: (5-Morpholin-4-yl-4-phenyl-4H-[1,2,4]triazol-3-yl)-acetonitrile

Database IDs

• MDL Number: MFCD02701961
• PubChem SID: 164287796
• PubChem CID: 2314417

CALCULATED PROPERTIES

• Acid pKa: 12.243781
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75208133
• LogD (pH = 7.4): 0.7523898
• Log P: 0.7524
• Molar Refractivity: 86.9631 cm^3
• Polarizability: 28.526867 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%