[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H19BrN4O4S — CID 41052752

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C19H19BrN4O4S/c1-3-24-18(15-5-4-8-27-15)22-23-19(24)29-11-17(26)28-10-16(25)21-14-7-6-12(2)9-13(14)20/h4-9H,3,10-11H2,1-2H3,(H,21,25)
InChIKeyQOHKBBHYNPGYOX-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.90
Rot. Bonds8

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 41052752) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID41052752
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C19H19BrN4O4S/c1-3-24-18(15-5-4-8-27-15)22-23-19(24)29-11-17(26)28-10-16(25)21-14-7-6-12(2)9-13(14)20/h4-9H,3,10-11H2,1-2H3,(H,21,25)
InChIKeyQOHKBBHYNPGYOX-UHFFFAOYSA-N
XLogP3.90
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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[2-(2-methoxyethylamino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738005
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
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[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359467
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
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2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 7637995
dimethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19724230
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081734
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 41052752) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccco1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QOHKBBHYNPGYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S/c1-3-24-18(15-5-4-8-27-15)22-23-19(24)29-11-17(26)28-10-16(25)21-14-7-6-12(2)9-13(14)20/h4-9H,3,10-11H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 479.36 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 41052752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).