ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

C21H19Cl2N5O4 — CID 53365892

IUPACethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H19Cl2N5O4/c1-3-32-21(31)14-6-4-5-7-17(14)25-18(29)11-28-12(2)19(26-27-28)20(30)24-13-8-9-15(22)16(23)10-13/h4-10H,3,11H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyBFBCKYHICIFRLA-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (PubChem CID 53365892) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
PubChem CID53365892
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Nameethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H19Cl2N5O4/c1-3-32-21(31)14-6-4-5-7-17(14)25-18(29)11-28-12(2)19(26-27-28)20(30)24-13-8-9-15(22)16(23)10-13/h4-10H,3,11H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyBFBCKYHICIFRLA-UHFFFAOYSA-N
XLogP3.96
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
CID 94942232
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
CID 53335389
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108955430
N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53335205
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100593471
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (CID 53365892) is ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The InChIKey is BFBCKYHICIFRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-3-32-21(31)14-6-4-5-7-17(14)25-18(29)11-28-12(2)19(26-27-28)20(30)24-13-8-9-15(22)16(23)10-13/h4-10H,3,11H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate has a molecular weight of 476.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53365892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).