4-[5-(prop-2-en-1-ylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 79407
• Molecular Formular: C13H9Cl3N4O2S
• Molecular Mass: 391.66016
• Monoisotopic Mass: 389.95117959
• SMILES: n1(c2ccc(cc2)OC(=O)C(=C(Cl)Cl)Cl)c(nnn1)SCC=C
• Canonical SMILES: C=CCSc1nnnn1c1ccc(cc1)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H9Cl3N4O2S/c1-2-7-23-13-17-18-19-20(13)8-3-5-9(6-4-8)22-12(21)10(14)11(15)16/h2-6H,1,7H2
• InChIKey: BCBVVVSJEXQOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(prop-2-en-1-ylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 4-[5-(prop-2-en-1-ylsulfanyl)-1,2,3,4-tetrazol-1-yl]phenyl 2,3,3-trichloroprop-2-enoate
• Synonyms: 4-[5-(allylthio)-1H-1,2,3,4-tetraazol-1-yl]phenyl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00100016
• PubChem SID: 162044170
• PubChem CID: 2775060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6907773
• LogD (pH = 7.4): 4.6907773
• Log P: 4.6907773
• Molar Refractivity: 105.408 cm^3
• Polarizability: 35.738487 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true