5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile

C17H13FN4O4 — CID 54044434

IUPAC5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)[nH]n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C17H13FN4O4/c1-21-17(24)22(16(23)20-21)14-8-15(10(9-19)7-13(14)18)26-12-5-3-11(25-2)4-6-12/h3-8H,1-2H3,(H,20,23)
InChIKeyLOOFGZQDKGNFAB-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.68
Rot. Bonds4

About 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile

5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile (PubChem CID 54044434) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
PubChem CID54044434
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)[nH]n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C17H13FN4O4/c1-21-17(24)22(16(23)20-21)14-8-15(10(9-19)7-13(14)18)26-12-5-3-11(25-2)4-6-12/h3-8H,1-2H3,(H,20,23)
InChIKeyLOOFGZQDKGNFAB-UHFFFAOYSA-N
XLogP1.68
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Fluoro-2-(4-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11037471
2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
CID 15510162
5-Fluoro-4-(4-methyl-5-methylidene-2-oxoimidazolidin-1-yl)-2-prop-2-enoxybenzonitrile
CID 21751184
1-(4-Cyano-2-fluoro-5-phenoxyphenyl)-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 23523816
5-Fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile
CID 23523825
4-(1,2-Dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
CID 57163507
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile
CID 60132266
4-[4-Amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 67803901
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane
CID 90995800
1-[2-[[4-(2-Fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
CID 121381128
5-Fluoro-4-[1-methyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 141845360

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile (CID 54044434) is 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile is COc1ccc(Oc2cc(-n3c(=O)[nH]n(C)c3=O)c(F)cc2C#N)cc1.
What is the InChIKey of 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The InChIKey is LOOFGZQDKGNFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c1-21-17(24)22(16(23)20-21)14-8-15(10(9-19)7-13(14)18)26-12-5-3-11(25-2)4-6-12/h3-8H,1-2H3,(H,20,23).
What are the key properties of 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile has a molecular weight of 356.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile is sourced from PubChem (CID 54044434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).