(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

• ChemBase ID: 4012
• Molecular Formular: C16H13N7
• Molecular Mass: 303.32132
• Monoisotopic Mass: 303.12324345
• SMILES: N(c1ccccc1)c1ccc(cc1)N/C=C(/C#N)\c1n[nH]nn1
• Canonical SMILES: N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1
• InChI: InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
• InChIKey: FLPLCJJGNZGOAW-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile
• Synonyms: 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

Database IDs

• PubChem SID: 160967447; 46506902
• PubChem CID: 5288260

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.754188
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1755528
• LogD (pH = 7.4): 2.5151994
• Log P: 3.198597
• Molar Refractivity: 90.7892 cm^3
• Polarizability: 32.04502 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.91
• Solubility (Water): 3.77e-02 g/l

DETAILS

DrugBank - DB04430

Drug information: experimental