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

• ChemBase ID: 83743
• Molecular Formular: C13H11Cl3IN5O
• Molecular Mass: 486.52281
• Monoisotopic Mass: 484.90739104
• SMILES: n1(c2ccc(cc2)I)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)I)C
• InChI: InChI=1S/C13H11Cl3IN5O/c1-21(2)7-10(11(23)13(14,15)16)12-18-19-20-22(12)9-5-3-8(17)4-6-9/h3-7H,1-2H3
• InChIKey: YINXSICVTSIPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179284
• PubChem SID: 162070860
• PubChem CID: 2780855

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.203837
• LogD (pH = 7.4): 4.214855
• Log P: 4.214998
• Molar Refractivity: 104.2883 cm^3
• Polarizability: 38.707466 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true