2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C20H16BrClN4O2S — CID 126359678

IUPAC2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H16BrClN4O2S/c1-2-26-19(17-10-12-9-13(21)7-8-16(12)28-17)24-25-20(26)29-11-18(27)23-15-6-4-3-5-14(15)22/h3-10H,2,11H2,1H3,(H,23,27)
InChIKeyZKJLWZUABCOFIA-UHFFFAOYSA-N
MW491.80 g/mol
LogP5.86
Rot. Bonds6

About 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 126359678) has the molecular formula C20H16BrClN4O2S and a molecular weight of 491.80 g/mol. Its IUPAC name is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID126359678
Molecular FormulaC20H16BrClN4O2S
Molecular Weight491.80 g/mol
Exact Mass489.99
IUPAC Name2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H16BrClN4O2S/c1-2-26-19(17-10-12-9-13(21)7-8-16(12)28-17)24-25-20(26)29-11-18(27)23-15-6-4-3-5-14(15)22/h3-10H,2,11H2,1H3,(H,23,27)
InChIKeyZKJLWZUABCOFIA-UHFFFAOYSA-N
XLogP5.86
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126360310
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126350960
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 126356424
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 18773622
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2207552
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126354710
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2221871
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126352996
methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5244925
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 17019444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 126359678) is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1.
What is the InChIKey of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is ZKJLWZUABCOFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O2S/c1-2-26-19(17-10-12-9-13(21)7-8-16(12)28-17)24-25-20(26)29-11-18(27)23-15-6-4-3-5-14(15)22/h3-10H,2,11H2,1H3,(H,23,27).
What are the key properties of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 491.80 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126359678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).