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

C18H18BrN3O2S — CID 46855732

IUPAC4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-13-20-22(15-5-7-16(24-2)8-6-15)18(23)21(13)11-12-25-17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3
InChIKeyBYHFNUFCJBQKJS-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.91
Rot. Bonds6

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

4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855732) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID46855732
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-13-20-22(15-5-7-16(24-2)8-6-15)18(23)21(13)11-12-25-17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3
InChIKeyBYHFNUFCJBQKJS-UHFFFAOYSA-N
XLogP3.91
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-[2-(4-Bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855879
4-[2-(Benzenesulfonyl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855880

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 46855732) is 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is BYHFNUFCJBQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-13-20-22(15-5-7-16(24-2)8-6-15)18(23)21(13)11-12-25-17-9-3-14(19)4-10-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 420.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).