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

C21H18Cl3N5O4S — CID 5024371

IUPACmethyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C21H18Cl3N5O4S/c1-29-17(9-25-19(31)11-3-5-13(22)15(24)7-11)27-28-21(29)34-10-18(30)26-16-8-12(20(32)33-2)4-6-14(16)23/h3-8H,9-10H2,1-2H3,(H,25,31)(H,26,30)
InChIKeySCGXHXWMLCITHX-UHFFFAOYSA-N
MW542.83 g/mol
LogP4.22
Rot. Bonds8

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

methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 5024371) has the molecular formula C21H18Cl3N5O4S and a molecular weight of 542.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID5024371
Molecular FormulaC21H18Cl3N5O4S
Molecular Weight542.83 g/mol
Exact Mass541.01
IUPAC Namemethyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C21H18Cl3N5O4S/c1-29-17(9-25-19(31)11-3-5-13(22)15(24)7-11)27-28-21(29)34-10-18(30)26-16-8-12(20(32)33-2)4-6-14(16)23/h3-8H,9-10H2,1-2H3,(H,25,31)(H,26,30)
InChIKeySCGXHXWMLCITHX-UHFFFAOYSA-N
XLogP4.22
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)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

propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2965793
3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368642
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
3,4-dichloro-N-[[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347910
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4539548
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
methyl 4-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126356687
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359355
methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4266155

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 5024371) is methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SCGXHXWMLCITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O4S/c1-29-17(9-25-19(31)11-3-5-13(22)15(24)7-11)27-28-21(29)34-10-18(30)26-16-8-12(20(32)33-2)4-6-14(16)23/h3-8H,9-10H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 542.83 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5024371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).