2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile

C16H19FN4O5 — CID 18948340

IUPAC2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCCOC(COc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N)OC
InChIInChI=1S/C16H19FN4O5/c1-5-25-15(23-3)9-26-14-7-13(12(17)6-11(14)8-18)20-16(22)21(24-4)10(2)19-20/h6-7,15H,5,9H2,1-4H3
InChIKeyHGFGNODKIRKBKC-UHFFFAOYSA-N
MW366.35 g/mol
LogP0.80
Rot. Bonds8

About 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile

2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 18948340) has the molecular formula C16H19FN4O5 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
PubChem CID18948340
Molecular FormulaC16H19FN4O5
Molecular Weight366.35 g/mol
Exact Mass366.13
IUPAC Name2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCCOC(COc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N)OC
InChIInChI=1S/C16H19FN4O5/c1-5-25-15(23-3)9-26-14-7-13(12(17)6-11(14)8-18)20-16(22)21(24-4)10(2)19-20/h6-7,15H,5,9H2,1-4H3
InChIKeyHGFGNODKIRKBKC-UHFFFAOYSA-N
XLogP0.80
TPSA100.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (CID 18948340) is 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is CCOC(COc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N)OC.
What is the InChIKey of 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is HGFGNODKIRKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5/c1-5-25-15(23-3)9-26-14-7-13(12(17)6-11(14)8-18)20-16(22)21(24-4)10(2)19-20/h6-7,15H,5,9H2,1-4H3.
What are the key properties of 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 366.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 18948340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).