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

C23H24ClN5O4S — CID 126350769

IUPACpropyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1
InChIInChI=1S/C23H24ClN5O4S/c1-3-11-33-22(32)15-7-6-8-16(12-15)26-20(30)14-34-23-28-27-19(29(23)2)13-25-21(31)17-9-4-5-10-18(17)24/h4-10,12H,3,11,13-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyKQXHBSZVBFCCOW-UHFFFAOYSA-N
MW502.00 g/mol
LogP3.70
Rot. Bonds10

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

propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126350769) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126350769
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Namepropyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1
InChIInChI=1S/C23H24ClN5O4S/c1-3-11-33-22(32)15-7-6-8-16(12-15)26-20(30)14-34-23-28-27-19(29(23)2)13-25-21(31)17-9-4-5-10-18(17)24/h4-10,12H,3,11,13-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyKQXHBSZVBFCCOW-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-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-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363269
propyl 3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361890
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126349238
propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
propyl 3-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126351151
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126360717
3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521860
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235
propyl 3-[[2-[[5-[[(3-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21379289
propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358945

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126350769) is propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1.
What is the InChIKey of propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is KQXHBSZVBFCCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-3-11-33-22(32)15-7-6-8-16(12-15)26-20(30)14-34-23-28-27-19(29(23)2)13-25-21(31)17-9-4-5-10-18(17)24/h4-10,12H,3,11,13-14H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 502.00 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126350769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).