4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid

C16H19F2N3O5 — CID 163445880

IUPAC4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid
SMILESCCOC(C)OC(C)c1nn(-c2cc(F)c(C(=O)O)cc2F)c(=O)n1C
InChIInChI=1S/C16H19F2N3O5/c1-5-25-9(3)26-8(2)14-19-21(16(24)20(14)4)13-7-11(17)10(15(22)23)6-12(13)18/h6-9H,5H2,1-4H3,(H,22,23)
InChIKeyBCLUPFXSHBZDBU-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.01
Rot. Bonds7

About 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid

4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid (PubChem CID 163445880) has the molecular formula C16H19F2N3O5 and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid
PubChem CID163445880
Molecular FormulaC16H19F2N3O5
Molecular Weight371.34 g/mol
Exact Mass371.13
IUPAC Name4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid
SMILESCCOC(C)OC(C)c1nn(-c2cc(F)c(C(=O)O)cc2F)c(=O)n1C
InChIInChI=1S/C16H19F2N3O5/c1-5-25-9(3)26-8(2)14-19-21(16(24)20(14)4)13-7-11(17)10(15(22)23)6-12(13)18/h6-9H,5H2,1-4H3,(H,22,23)
InChIKeyBCLUPFXSHBZDBU-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134469869
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470009
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 146483845
tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 134470316
2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
CID 160653861
5-fluoro-N-(2-hydroxypropyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxybenzamide
CID 134469972
5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde
CID 134469976
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
CID 142335818
5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470320
2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 142335826
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381377
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 134470075

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid (CID 163445880) is 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid is CCOC(C)OC(C)c1nn(-c2cc(F)c(C(=O)O)cc2F)c(=O)n1C.
What is the InChIKey of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid?
The InChIKey is BCLUPFXSHBZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O5/c1-5-25-9(3)26-8(2)14-19-21(16(24)20(14)4)13-7-11(17)10(15(22)23)6-12(13)18/h6-9H,5H2,1-4H3,(H,22,23).
What are the key properties of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid?
4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid has a molecular weight of 371.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzoic acid is sourced from PubChem (CID 163445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).