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

• ChemBase ID: 83754
• Molecular Formular: C16H16Cl3N5O
• Molecular Mass: 400.69014
• Monoisotopic Mass: 399.0420432
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N1CCCCC1)/C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)/C(=C\N1CCCCC1)/c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H16Cl3N5O/c17-16(18,19)14(25)13(11-23-9-5-2-6-10-23)15-20-21-22-24(15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
• InChIKey: SOJITAIZKOFYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179512
• PubChem SID: 162070871
• PubChem CID: 2780876

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.134838
• LogD (pH = 7.4): 4.1363993
• Log P: 4.1364193
• Molar Refractivity: 103.0678 cm^3
• Polarizability: 38.1528 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true