ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate

C18H16N4O3 — CID 6460869

IUPACethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)13-6-8-15(9-7-13)21-17(23)14-4-3-5-16(10-14)22-11-19-20-12-22/h3-12H,2H2,1H3,(H,21,23)
InChIKeyYBAKLOBUCSAIDF-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate

ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate (PubChem CID 6460869) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
PubChem CID6460869
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)13-6-8-15(9-7-13)21-17(23)14-4-3-5-16(10-14)22-11-19-20-12-22/h3-12H,2H2,1H3,(H,21,23)
InChIKeyYBAKLOBUCSAIDF-UHFFFAOYSA-N
XLogP2.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-hydroxy-3-methylphenyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 6457614
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273
ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053255
ethyl 4-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052641
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ethyl 4-[[3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98284585
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
3-chloro-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50882082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate (CID 6460869) is ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
The InChIKey is YBAKLOBUCSAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-18(24)13-6-8-15(9-7-13)21-17(23)14-4-3-5-16(10-14)22-11-19-20-12-22/h3-12H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate?
ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 6460869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).