1,1,1-trichloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one

• ChemBase ID: 83741
• Molecular Formular: C13H12Cl3N5O
• Molecular Mass: 360.62628
• Monoisotopic Mass: 359.01074307
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N(C)C)/C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: CN(/C=C(\C(=O)C(Cl)(Cl)Cl)/c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C13H12Cl3N5O/c1-20(2)8-10(11(22)13(14,15)16)12-17-18-19-21(12)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: IVBYHWGGWHZRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trichloro-4-(dimethylamino)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• Synonyms: 1,1,1-trichloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00179281
• PubChem SID: 162070858
• PubChem CID: 2780850

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2748926
• LogD (pH = 7.4): 3.2859108
• Log P: 3.2860532
• Molar Refractivity: 90.9258 cm^3
• Polarizability: 33.38621 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true