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

C17H13F2N5O3 — CID 52941228

IUPACmethyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H13F2N5O3/c1-27-15(26)9-5-7-10(8-6-9)21-17-22-16(20)24(23-17)14(25)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H3,20,21,22,23)
InChIKeyYOUVIGDQXAQLGK-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.36
Rot. Bonds4

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

methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52941228) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52941228
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Namemethyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H13F2N5O3/c1-27-15(26)9-5-7-10(8-6-9)21-17-22-16(20)24(23-17)14(25)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H3,20,21,22,23)
InChIKeyYOUVIGDQXAQLGK-UHFFFAOYSA-N
XLogP2.36
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate (CID 52941228) is methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is YOUVIGDQXAQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c1-27-15(26)9-5-7-10(8-6-9)21-17-22-16(20)24(23-17)14(25)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H3,20,21,22,23).
What are the key properties of methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate?
methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 373.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52941228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).