4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

C18H19N3O4S — CID 46855880

IUPAC4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-14-19-21(15-8-10-16(25-2)11-9-15)18(22)20(14)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyWWFLCJRPWZODHN-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.82
Rot. Bonds6

About 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855880) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID46855880
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-14-19-21(15-8-10-16(25-2)11-9-15)18(22)20(14)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyWWFLCJRPWZODHN-UHFFFAOYSA-N
XLogP1.82
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2-(4-Methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
CID 46855597
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 46855880) is 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is WWFLCJRPWZODHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-14-19-21(15-8-10-16(25-2)11-9-15)18(22)20(14)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 373.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).