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

C21H21BrClN5O3S — CID 2215223

IUPAC2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C21H21BrClN5O3S/c1-3-28-18(11-19(29)24-13-5-4-6-15(9-13)31-2)26-27-21(28)32-12-20(30)25-14-7-8-16(22)17(23)10-14/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeySOZOCKBXNZUHEQ-UHFFFAOYSA-N
MW538.86 g/mol
LogP4.63
Rot. Bonds9

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

2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2215223) has the molecular formula C21H21BrClN5O3S and a molecular weight of 538.86 g/mol. Its IUPAC name is 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID2215223
Molecular FormulaC21H21BrClN5O3S
Molecular Weight538.86 g/mol
Exact Mass537.02
IUPAC Name2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C21H21BrClN5O3S/c1-3-28-18(11-19(29)24-13-5-4-6-15(9-13)31-2)26-27-21(28)32-12-20(30)25-14-7-8-16(22)17(23)10-14/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeySOZOCKBXNZUHEQ-UHFFFAOYSA-N
XLogP4.63
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4276787
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 25239294
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
N-(4-chlorophenyl)-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5223261
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5039412
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17305118
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 2215223) is 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is SOZOCKBXNZUHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O3S/c1-3-28-18(11-19(29)24-13-5-4-6-15(9-13)31-2)26-27-21(28)32-12-20(30)25-14-7-8-16(22)17(23)10-14/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 538.86 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2215223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).