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

• ChemBase ID: 83742
• Molecular Formular: C13H11Cl4N5O
• Molecular Mass: 395.07134
• Monoisotopic Mass: 392.97177072
• SMILES: n1(c2ccc(cc2)Cl)c(nnn1)/C(=C/N(C)C)/C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: CN(/C=C(\C(=O)C(Cl)(Cl)Cl)/c1nnnn1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H11Cl4N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
• InChIKey: FELCURHHOWKTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179282
• PubChem SID: 162070859
• PubChem CID: 2780853

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8789372
• LogD (pH = 7.4): 3.8899555
• Log P: 3.8900979
• Molar Refractivity: 95.7306 cm^3
• Polarizability: 35.32499 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true