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

C22H24BrN5O2S — CID 126371608

IUPAC2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C22H24BrN5O2S/c1-4-28-19(12-20(29)24-16-7-5-14(2)6-8-16)26-27-22(28)31-13-21(30)25-17-9-10-18(23)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyXZWFVKRDHLGCIB-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.59
Rot. Bonds8

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

2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126371608) has the molecular formula C22H24BrN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID126371608
Molecular FormulaC22H24BrN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.08
IUPAC Name2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C22H24BrN5O2S/c1-4-28-19(12-20(29)24-16-7-5-14(2)6-8-16)26-27-22(28)31-13-21(30)25-17-9-10-18(23)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyXZWFVKRDHLGCIB-UHFFFAOYSA-N
XLogP4.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
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-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
N-(4-bromo-3-methylphenyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3370239
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347730
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2204729
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126339745

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 126371608) is 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XZWFVKRDHLGCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2S/c1-4-28-19(12-20(29)24-16-7-5-14(2)6-8-16)26-27-22(28)31-13-21(30)25-17-9-10-18(23)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 502.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).