2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H24BrN5O2S — CID 4223615

IUPAC2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2CC)cc1
InChIInChI=1S/C22H24BrN5O2S/c1-3-15-9-11-16(12-10-15)25-20(29)14-31-22-27-26-19(28(22)4-2)13-24-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyWUIGWIDUZOEJJT-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.28
Rot. Bonds9

About 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4223615) has the molecular formula C22H24BrN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4223615
Molecular FormulaC22H24BrN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.08
IUPAC Name2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2CC)cc1
InChIInChI=1S/C22H24BrN5O2S/c1-3-15-9-11-16(12-10-15)25-20(29)14-31-22-27-26-19(28(22)4-2)13-24-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyWUIGWIDUZOEJJT-UHFFFAOYSA-N
XLogP4.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5224897
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 5024552
N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126371340
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2192249
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126158961

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4223615) is 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2CC)cc1.
What is the InChIKey of 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is WUIGWIDUZOEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2S/c1-3-15-9-11-16(12-10-15)25-20(29)14-31-22-27-26-19(28(22)4-2)13-24-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 502.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4223615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).