ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate

C18H16FN5O3 — CID 52943672

IUPACethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIInChI=1S/C18H16FN5O3/c1-2-27-16(26)11-6-5-7-12(10-11)21-18-22-17(20)24(23-18)15(25)13-8-3-4-9-14(13)19/h3-10H,2H2,1H3,(H3,20,21,22,23)
InChIKeyXUADBUYNWROMGU-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.61
Rot. Bonds5

About ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate

ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52943672) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52943672
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Nameethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIInChI=1S/C18H16FN5O3/c1-2-27-16(26)11-6-5-7-12(10-11)21-18-22-17(20)24(23-18)15(25)13-8-3-4-9-14(13)19/h3-10H,2H2,1H3,(H3,20,21,22,23)
InChIKeyXUADBUYNWROMGU-UHFFFAOYSA-N
XLogP2.61
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate with MolForge

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Related Compounds

Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
methyl 4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52941228
3-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoic acid
CID 52942437
ethyl 3-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944839
4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoic acid
CID 52948526
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18081043
Diethyl 4,4'-[1H-1,2,4-triazole-3,5-diylbis(carbamoylazanediyl)]dibenzoate
CID 326857
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 16276901
3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
CID 138753623
ethyl 3-(5-amino-1-benzoyl-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944095
ethyl 3-(5-amino-1-(4-(trifluoromethyl)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944096
ethyl 3-(5-amino-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944440

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 52943672) is ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1.
What is the InChIKey of ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is XUADBUYNWROMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-2-27-16(26)11-6-5-7-12(10-11)21-18-22-17(20)24(23-18)15(25)13-8-3-4-9-14(13)19/h3-10H,2H2,1H3,(H3,20,21,22,23).
What are the key properties of ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 369.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52943672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).