2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide

C20H20BrN5O2S — CID 92645362

IUPAC2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C20H20BrN5O2S/c1-3-26-19(14-7-6-8-15(11-14)22-13(2)27)24-25-20(26)29-12-18(28)23-17-10-5-4-9-16(17)21/h4-11H,3,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXKQAPXUCHNSLKS-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.42
Rot. Bonds7

About 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide

2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 92645362) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
PubChem CID92645362
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C20H20BrN5O2S/c1-3-26-19(14-7-6-8-15(11-14)22-13(2)27)24-25-20(26)29-12-18(28)23-17-10-5-4-9-16(17)21/h4-11H,3,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXKQAPXUCHNSLKS-UHFFFAOYSA-N
XLogP4.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 92645392
N-(2,5-dibromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3879951
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
2-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645210
N-[3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708254
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (CID 92645362) is 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(NC(C)=O)c1.
What is the InChIKey of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?
The InChIKey is XKQAPXUCHNSLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-3-26-19(14-7-6-8-15(11-14)22-13(2)27)24-25-20(26)29-12-18(28)23-17-10-5-4-9-16(17)21/h4-11H,3,12H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 474.38 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 92645362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).