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

C13H13FN4O3 — CID 18948337

IUPAC2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCCOc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H13FN4O3/c1-4-21-12-6-11(10(14)5-9(12)7-15)17-13(19)18(20-3)8(2)16-17/h5-6H,4H2,1-3H3
InChIKeyZJCCJXYGJRLCKN-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.81
Rot. Bonds4

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

2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 18948337) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
PubChem CID18948337
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCCOc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H13FN4O3/c1-4-21-12-6-11(10(14)5-9(12)7-15)17-13(19)18(20-3)8(2)16-17/h5-6H,4H2,1-3H3
InChIKeyZJCCJXYGJRLCKN-UHFFFAOYSA-N
XLogP0.81
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (CID 18948337) is 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is CCOc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is ZJCCJXYGJRLCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-4-21-12-6-11(10(14)5-9(12)7-15)17-13(19)18(20-3)8(2)16-17/h5-6H,4H2,1-3H3.
What are the key properties of 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 292.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 18948337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).