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

C20H19BrClN5O2S — CID 126347093

IUPACN-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H19BrClN5O2S/c1-2-27-17(11-23-19(29)13-6-4-3-5-7-13)25-26-20(27)30-12-18(28)24-14-8-9-15(21)16(22)10-14/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyBREPKIMVLFEPMU-UHFFFAOYSA-N
MW508.83 g/mol
LogP4.37
Rot. Bonds8

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

N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126347093) has the molecular formula C20H19BrClN5O2S and a molecular weight of 508.83 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126347093
Molecular FormulaC20H19BrClN5O2S
Molecular Weight508.83 g/mol
Exact Mass507.01
IUPAC NameN-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H19BrClN5O2S/c1-2-27-17(11-23-19(29)13-6-4-3-5-7-13)25-26-20(27)30-12-18(28)24-14-8-9-15(21)16(22)10-14/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyBREPKIMVLFEPMU-UHFFFAOYSA-N
XLogP4.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126355393
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126357584
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
CID 126359932
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339682
N-[[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126353977
propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4276787
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126163917
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126348888

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126347093) is N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is BREPKIMVLFEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5O2S/c1-2-27-17(11-23-19(29)13-6-4-3-5-7-13)25-26-20(27)30-12-18(28)24-14-8-9-15(21)16(22)10-14/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 508.83 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126347093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).