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

• ChemBase ID: 258839
• Molecular Formular: C11H16BrN5O
• Molecular Mass: 314.18164
• Monoisotopic Mass: 313.05382216
• SMILES: c1(n(c(nn1)CC#N)CC=C)N1CCOCC1.Br
• Canonical SMILES: C=CCn1c(nnc1CC#N)N1CCOCC1.Br
• InChI: InChI=1S/C11H15N5O.BrH/c1-2-5-16-10(3-4-12)13-14-11(16)15-6-8-17-9-7-15;/h2H,1,3,5-9H2;1H
• InChIKey: WKHGAVBISJFCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857872
• PubChem SID: 164314749
• PubChem CID: 43810807

CALCULATED PROPERTIES

• Acid pKa: 12.348953
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49567452
• LogD (pH = 7.4): 0.4962729
• Log P: 0.49628547
• Molar Refractivity: 66.0289 cm^3
• Polarizability: 23.576628 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.48

Product Information

• Purity: 95%