methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate

C17H13ClN4O3 — CID 15944326

IUPACmethyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H13ClN4O3/c1-25-17(24)11-2-6-13(7-3-11)20-16(23)15-19-10-22(21-15)14-8-4-12(18)5-9-14/h2-10H,1H3,(H,20,23)
InChIKeyKPDUPCIJKSTVCL-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate

methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate (PubChem CID 15944326) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
PubChem CID15944326
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H13ClN4O3/c1-25-17(24)11-2-6-13(7-3-11)20-16(23)15-19-10-22(21-15)14-8-4-12(18)5-9-14/h2-10H,1H3,(H,20,23)
InChIKeyKPDUPCIJKSTVCL-UHFFFAOYSA-N
XLogP2.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
CID 24825050
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
1-(4-chlorophenyl)-N-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide
CID 91885740
N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944274
methyl 4-[(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)amino]benzoate
CID 42536775
methyl 4-[[3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7137362
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897633
methyl 4-[(6-chloropyridazine-3-carbonyl)amino]benzoate
CID 61041834
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate (CID 15944326) is methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ncn(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate?
The InChIKey is KPDUPCIJKSTVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-25-17(24)11-2-6-13(7-3-11)20-16(23)15-19-10-22(21-15)14-8-4-12(18)5-9-14/h2-10H,1H3,(H,20,23).
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate?
methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate has a molecular weight of 356.77 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 15944326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).