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

C23H24ClN5O4S — CID 2946012

IUPACethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2CC)c1
InChIInChI=1S/C23H24ClN5O4S/c1-3-29-19(13-25-21(31)15-8-10-17(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-6-16(12-18)22(32)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyJPKDLSOHCBSJJS-UHFFFAOYSA-N
MW502.00 g/mol
LogP3.79
Rot. Bonds10

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

ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2946012) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2946012
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Nameethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2CC)c1
InChIInChI=1S/C23H24ClN5O4S/c1-3-29-19(13-25-21(31)15-8-10-17(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-6-16(12-18)22(32)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyJPKDLSOHCBSJJS-UHFFFAOYSA-N
XLogP3.79
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363941
propyl 3-[[2-[[5-[[(3-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21379289
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126355393
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
propan-2-yl 3-[[2-[[4-ethyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126132030
ethyl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407369
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126369593
ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3272984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2946012) is ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2CC)c1.
What is the InChIKey of ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JPKDLSOHCBSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-3-29-19(13-25-21(31)15-8-10-17(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-6-16(12-18)22(32)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 502.00 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2946012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).