ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H25N5O4S — CID 126358790

IUPACethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H25N5O4S/c1-3-28-19(14-20(29)24-17-8-6-5-7-9-17)26-27-23(28)33-15-21(30)25-18-12-10-16(11-13-18)22(31)32-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYWGKHPLTBOGRAG-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.39
Rot. Bonds10

About ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126358790) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126358790
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Nameethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H25N5O4S/c1-3-28-19(14-20(29)24-17-8-6-5-7-9-17)26-27-23(28)33-15-21(30)25-18-12-10-16(11-13-18)22(31)32-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYWGKHPLTBOGRAG-UHFFFAOYSA-N
XLogP3.39
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126390766
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578
2-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126344958
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
ethyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1140110
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347730
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126358790) is ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YWGKHPLTBOGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-3-28-19(14-20(29)24-17-8-6-5-7-9-17)26-27-23(28)33-15-21(30)25-18-12-10-16(11-13-18)22(31)32-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126358790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).