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

C18H15F2N5O3 — CID 52947328

IUPACethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)nn2C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C18H15F2N5O3/c1-2-28-16(27)10-5-3-6-11(9-10)22-18-23-17(21)24-25(18)15(26)14-12(19)7-4-8-13(14)20/h3-9H,2H2,1H3,(H3,21,22,23,24)
InChIKeyRFQRUDSVWHMWBD-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.75
Rot. Bonds5

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

ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52947328) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52947328
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)nn2C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C18H15F2N5O3/c1-2-28-16(27)10-5-3-6-11(9-10)22-18-23-17(21)24-25(18)15(26)14-12(19)7-4-8-13(14)20/h3-9H,2H2,1H3,(H3,21,22,23,24)
InChIKeyRFQRUDSVWHMWBD-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-2-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 52947328) is ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)nn2C(=O)c2c(F)cccc2F)c1.
What is the InChIKey of ethyl 3-[[5-amino-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is RFQRUDSVWHMWBD-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)24-25(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-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-2-(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-2-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).