4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

C21H16F3N5O2 — CID 1489827

IUPAC4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nccc2-c2nn(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H16F3N5O2/c1-13-6-8-15(9-7-13)28-17(10-11-25-28)18-19(30)27(2)20(31)29(26-18)16-5-3-4-14(12-16)21(22,23)24/h3-12H,1-2H3
InChIKeyIWWBSVRQHVNTEC-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.11
Rot. Bonds3

About 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 1489827) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID1489827
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nccc2-c2nn(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H16F3N5O2/c1-13-6-8-15(9-7-13)28-17(10-11-25-28)18-19(30)27(2)20(31)29(26-18)16-5-3-4-14(12-16)21(22,23)24/h3-12H,1-2H3
InChIKeyIWWBSVRQHVNTEC-UHFFFAOYSA-N
XLogP3.11
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione 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 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 1489827) is 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is Cc1ccc(-n2nccc2-c2nn(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is IWWBSVRQHVNTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-13-6-8-15(9-7-13)28-17(10-11-25-28)18-19(30)27(2)20(31)29(26-18)16-5-3-4-14(12-16)21(22,23)24/h3-12H,1-2H3.
What are the key properties of 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 427.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 1489827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).