ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

C19H17ClN4O3 — CID 16648450

IUPACethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-27-19(26)13-7-6-8-14(11-13)21-18(25)17-12(2)24(23-22-17)16-10-5-4-9-15(16)20/h4-11H,3H2,1-2H3,(H,21,25)
InChIKeyINJBNJPXJIOYAU-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.66
Rot. Bonds5

About ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (PubChem CID 16648450) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
PubChem CID16648450
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Nameethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-27-19(26)13-7-6-8-14(11-13)21-18(25)17-12(2)24(23-22-17)16-10-5-4-9-15(16)20/h4-11H,3H2,1-2H3,(H,21,25)
InChIKeyINJBNJPXJIOYAU-UHFFFAOYSA-N
XLogP3.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649515
1-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)-5-methyltriazole-4-carboxamide
CID 16649250
1-(2-chlorophenyl)-5-methyl-N-(4-sulfamoylphenyl)triazole-4-carboxamide
CID 6493785
1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
CID 86888977
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate
CID 138377042
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 99696829
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
5-methyl-1-naphthalen-1-yl-N-phenyltriazole-4-carboxamide
CID 3053676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (CID 16648450) is ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)c1.
What is the InChIKey of ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is INJBNJPXJIOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-27-19(26)13-7-6-8-14(11-13)21-18(25)17-12(2)24(23-22-17)16-10-5-4-9-15(16)20/h4-11H,3H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate has a molecular weight of 384.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16648450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).