2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

C23H23BrN4O2S — CID 2207552

IUPAC2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC
InChIInChI=1S/C23H23BrN4O2S/c1-4-15-8-6-7-14(3)21(15)25-20(29)13-31-23-27-26-22(28(23)5-2)19-12-16-11-17(24)9-10-18(16)30-19/h6-12H,4-5,13H2,1-3H3,(H,25,29)
InChIKeyYDIVKUYGUCIMNP-UHFFFAOYSA-N
MW499.43 g/mol
LogP6.08
Rot. Bonds7

About 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 2207552) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 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-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID2207552
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC Name2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC
InChIInChI=1S/C23H23BrN4O2S/c1-4-15-8-6-7-14(3)21(15)25-20(29)13-31-23-27-26-22(28(23)5-2)19-12-16-11-17(24)9-10-18(16)30-19/h6-12H,4-5,13H2,1-3H3,(H,25,29)
InChIKeyYDIVKUYGUCIMNP-UHFFFAOYSA-N
XLogP6.08
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-chlorophenyl)acetamide
CID 126359678
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126355232
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-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2221871
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 18774465
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 3996334
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126368923
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126364858
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126352996
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739

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-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)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-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC.
What is the InChIKey of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is YDIVKUYGUCIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-4-15-8-6-7-14(3)21(15)25-20(29)13-31-23-27-26-22(28(23)5-2)19-12-16-11-17(24)9-10-18(16)30-19/h6-12H,4-5,13H2,1-3H3,(H,25,29).
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-ethyl-6-methylphenyl)acetamide?
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 499.43 g/mol, XLogP of 6.08, 7 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-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 2207552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).