2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one

C19H18F3N3O4S — CID 46855878

IUPAC2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C19H18F3N3O4S/c1-13-23-25(15-6-8-16(29-2)9-7-15)18(26)24(13)10-11-30(27,28)17-5-3-4-14(12-17)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyMWSDSVILGXZLMH-UHFFFAOYSA-N
MW441.43 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one (PubChem CID 46855878) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
PubChem CID46855878
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C19H18F3N3O4S/c1-13-23-25(15-6-8-16(29-2)9-7-15)18(26)24(13)10-11-30(27,28)17-5-3-4-14(12-17)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyMWSDSVILGXZLMH-UHFFFAOYSA-N
XLogP2.84
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one (CID 46855878) is 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one?
The InChIKey is MWSDSVILGXZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-13-23-25(15-6-8-16(29-2)9-7-15)18(26)24(13)10-11-30(27,28)17-5-3-4-14(12-17)19(20,21)22/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one has a molecular weight of 441.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 46855878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).