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

C19H18F3N3O2S — CID 46855597

IUPAC2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-13-23-25(15-6-8-16(27-2)9-7-15)18(26)24(13)10-11-28-17-5-3-4-14(12-17)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyXYDCYLHYGOUOSM-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.16
Rot. Bonds6

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

2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one (PubChem CID 46855597) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
PubChem CID46855597
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-13-23-25(15-6-8-16(27-2)9-7-15)18(26)24(13)10-11-28-17-5-3-4-14(12-17)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyXYDCYLHYGOUOSM-UHFFFAOYSA-N
XLogP4.16
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134787390
4-[2-(2-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855594
4-[2-(3-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855595
4-[2-(4-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855596
4-[2-(4-Bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855732
2-(4-Methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
CID 46855733
4-[2-(4-Aminophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855734
2-(4-Methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
CID 46855735
4-[2-(2-Fluorophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855737
4-[2-(3-Fluorophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855738
4-[2-(4-Fluorophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855877
2-(4-Methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
CID 46855878

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one (CID 46855597) is 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one?
The InChIKey is XYDCYLHYGOUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-13-23-25(15-6-8-16(27-2)9-7-15)18(26)24(13)10-11-28-17-5-3-4-14(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]sulfanylethyl]-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one has a molecular weight of 409.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 46855597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).