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

• ChemBase ID: 85132
• Molecular Formular: C15H13BrCl3N5O2
• Molecular Mass: 481.55902
• Monoisotopic Mass: 478.93181972
• SMILES: n1(c2ccc(cc2)Br)c(nnn1)/C(=C/N1CCOCC1)/C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: Brc1ccc(cc1)n1nnnc1/C(=C/N1CCOCC1)/C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C15H13BrCl3N5O2/c16-10-1-3-11(4-2-10)24-14(20-21-22-24)12(13(25)15(17,18)19)9-23-5-7-26-8-6-23/h1-4,9H,5-8H2
• InChIKey: WMHRPDFEJQYMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831899
• PubChem SID: 162072248
• PubChem CID: 6076380

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8362925
• LogD (pH = 7.4): 3.8363051
• Log P: 3.8363054
• Molar Refractivity: 107.6231 cm^3
• Polarizability: 40.03922 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true