2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

C18H16BrN3O3S2 — CID 23406175

IUPAC2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O3S2/c1-22-17(12-27(24,25)15-5-3-2-4-6-15)20-21-18(22)26-11-16(23)13-7-9-14(19)10-8-13/h2-10H,11-12H2,1H3
InChIKeyIXMARGLMVWZDIW-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.53
Rot. Bonds7

About 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 23406175) has the molecular formula C18H16BrN3O3S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID23406175
Molecular FormulaC18H16BrN3O3S2
Molecular Weight466.38 g/mol
Exact Mass464.98
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O3S2/c1-22-17(12-27(24,25)15-5-3-2-4-6-15)20-21-18(22)26-11-16(23)13-7-9-14(19)10-8-13/h2-10H,11-12H2,1H3
InChIKeyIXMARGLMVWZDIW-UHFFFAOYSA-N
XLogP3.53
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140
N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407141
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 23406197
2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406154
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406192
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23406095
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3908897
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 23406119
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (CID 23406175) is 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is Cn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is IXMARGLMVWZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S2/c1-22-17(12-27(24,25)15-5-3-2-4-6-15)20-21-18(22)26-11-16(23)13-7-9-14(19)10-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 466.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 23406175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).