5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile

C17H12F4N6O3 — CID 15545062

IUPAC5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESCn1cnn(Cc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)c1=O
InChIInChI=1S/C17H12F4N6O3/c1-24-8-23-26(15(24)29)7-10-4-12(11(18)3-9(10)6-22)27-14(28)5-13(17(19,20)21)25(2)16(27)30/h3-5,8H,7H2,1-2H3
InChIKeyBJWQTCGSCPGTFA-UHFFFAOYSA-N
MW424.31 g/mol
LogP0.51
Rot. Bonds3

About 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile

5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 15545062) has the molecular formula C17H12F4N6O3 and a molecular weight of 424.31 g/mol. Its IUPAC name is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID15545062
Molecular FormulaC17H12F4N6O3
Molecular Weight424.31 g/mol
Exact Mass424.09
IUPAC Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESCn1cnn(Cc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)c1=O
InChIInChI=1S/C17H12F4N6O3/c1-24-8-23-26(15(24)29)7-10-4-12(11(18)3-9(10)6-22)27-14(28)5-13(17(19,20)21)25(2)16(27)30/h3-5,8H,7H2,1-2H3
InChIKeyBJWQTCGSCPGTFA-UHFFFAOYSA-N
XLogP0.51
TPSA107.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile (CID 15545062) is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile is Cn1cnn(Cc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)c1=O.
What is the InChIKey of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is BJWQTCGSCPGTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6O3/c1-24-8-23-26(15(24)29)7-10-4-12(11(18)3-9(10)6-22)27-14(28)5-13(17(19,20)21)25(2)16(27)30/h3-5,8H,7H2,1-2H3.
What are the key properties of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile?
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 424.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 15545062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).