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

C18H18BrN3O4S — CID 46855879

IUPAC4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-13-20-22(15-5-7-16(26-2)8-6-15)18(23)21(13)11-12-27(24,25)17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3
InChIKeyBHWAKUDWWJHRIZ-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.59
Rot. Bonds6

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

4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855879) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID46855879
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-13-20-22(15-5-7-16(26-2)8-6-15)18(23)21(13)11-12-27(24,25)17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3
InChIKeyBHWAKUDWWJHRIZ-UHFFFAOYSA-N
XLogP2.59
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 46855879) is 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is BHWAKUDWWJHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-13-20-22(15-5-7-16(26-2)8-6-15)18(23)21(13)11-12-27(24,25)17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 452.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).