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

C18H15FN4O4 — CID 57163507

IUPAC4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)n(C)n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C18H15FN4O4/c1-21-17(24)23(18(25)22(21)2)15-9-16(11(10-20)8-14(15)19)27-13-6-4-12(26-3)5-7-13/h4-9H,1-3H3
InChIKeyXLLXROVUAMXGRJ-UHFFFAOYSA-N
MW370.34 g/mol
LogP1.69
Rot. Bonds4

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

4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile (PubChem CID 57163507) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
PubChem CID57163507
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC Name4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)n(C)n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C18H15FN4O4/c1-21-17(24)23(18(25)22(21)2)15-9-16(11(10-20)8-14(15)19)27-13-6-4-12(26-3)5-7-13/h4-9H,1-3H3
InChIKeyXLLXROVUAMXGRJ-UHFFFAOYSA-N
XLogP1.69
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,1-Diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea
CID 10135571
N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10158549
N-[4-[[3-[bis(2-methoxyethyl)amino]-5-fluorophenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10205637
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
4-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
CID 18762343
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
5-Fluoro-4-(4-methyl-5-methylidene-2-oxoimidazolidin-1-yl)-2-prop-2-enoxybenzonitrile
CID 21751184
2-Butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 22719452
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-propoxybenzonitrile
CID 22719465
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
CID 22719469

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The IUPAC name of 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile (CID 57163507) is 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile.
What is the SMILES notation for 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The canonical SMILES for 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile is COc1ccc(Oc2cc(-n3c(=O)n(C)n(C)c3=O)c(F)cc2C#N)cc1.
What is the InChIKey of 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The InChIKey is XLLXROVUAMXGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-21-17(24)23(18(25)22(21)2)15-9-16(11(10-20)8-14(15)19)27-13-6-4-12(26-3)5-7-13/h4-9H,1-3H3.
What are the key properties of 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile has a molecular weight of 370.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile is sourced from PubChem (CID 57163507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).