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

• ChemBase ID: 83753
• Molecular Formular: C19H16Cl3N5O
• Molecular Mass: 436.72224
• Monoisotopic Mass: 435.0420432
• SMILES: n1(c2ccc(cc2)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)/c1nnnn1c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C19H16Cl3N5O/c1-26(2)12-16(17(28)19(20,21)22)18-23-24-25-27(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChIKey: LAPZZYRSWUQZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179509
• PubChem SID: 162070870
• PubChem CID: 2780873

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.922118
• LogD (pH = 7.4): 4.9331365
• Log P: 4.9332786
• Molar Refractivity: 116.062 cm^3
• Polarizability: 44.198444 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true