ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate

C18H15F2N5O3 — CID 52944839

IUPACethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H15F2N5O3/c1-2-28-16(27)10-5-3-6-11(9-10)22-18-23-17(21)25(24-18)15(26)14-12(19)7-4-8-13(14)20/h3-9H,2H2,1H3,(H3,21,22,23,24)
InChIKeyJPUYPWPBMDSISN-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.75
Rot. Bonds5

About ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate

ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52944839) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52944839
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H15F2N5O3/c1-2-28-16(27)10-5-3-6-11(9-10)22-18-23-17(21)25(24-18)15(26)14-12(19)7-4-8-13(14)20/h3-9H,2H2,1H3,(H3,21,22,23,24)
InChIKeyJPUYPWPBMDSISN-UHFFFAOYSA-N
XLogP2.75
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[1-Oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080809
ethyl 3-(5-amino-1-(2-fluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52943672
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-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 52944839) is ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1.
What is the InChIKey of ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is JPUYPWPBMDSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c1-2-28-16(27)10-5-3-6-11(9-10)22-18-23-17(21)25(24-18)15(26)14-12(19)7-4-8-13(14)20/h3-9H,2H2,1H3,(H3,21,22,23,24).
What are the key properties of ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 387.35 g/mol, XLogP of 2.75, 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-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52944839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).