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

• ChemBase ID: 79404
• Molecular Formular: C15H17ClN4O2S
• Molecular Mass: 352.83908
• Monoisotopic Mass: 352.07607448
• SMILES: n1(c2ccc(cc2)OC(=O)C(CCl)(C)C)c(nnn1)SCC=C
• Canonical SMILES: C=CCSc1nnnn1c1ccc(cc1)OC(=O)C(CCl)(C)C
• InChI: InChI=1S/C15H17ClN4O2S/c1-4-9-23-14-17-18-19-20(14)11-5-7-12(8-6-11)22-13(21)15(2,3)10-16/h4-8H,1,9-10H2,2-3H3
• InChIKey: ZGWQIRGFKKXJQI-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 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 4-[5-(prop-2-en-1-ylsulfanyl)-1,2,3,4-tetrazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 4-[5-(allylthio)-1H-1,2,3,4-tetraazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD00100014
• PubChem SID: 162044167
• PubChem CID: 2775055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.431227
• LogD (pH = 7.4): 4.431227
• Log P: 4.431227
• Molar Refractivity: 94.0975 cm^3
• Polarizability: 35.8135 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true