N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H15F4N5O — CID 46368072

IUPACN-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c(C)c1
InChIInChI=1S/C21H15F4N5O/c1-11-3-8-15(12(2)9-11)26-19(31)18-28-20-27-16(13-4-6-14(22)7-5-13)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31)
InChIKeyHGHJHHPLCMSCEQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.82
Rot. Bonds3

About N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368072) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368072
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC NameN-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c(C)c1
InChIInChI=1S/C21H15F4N5O/c1-11-3-8-15(12(2)9-11)26-19(31)18-28-20-27-16(13-4-6-14(22)7-5-13)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31)
InChIKeyHGHJHHPLCMSCEQ-UHFFFAOYSA-N
XLogP4.82
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide 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 N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368072) is N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HGHJHHPLCMSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c1-11-3-8-15(12(2)9-11)26-19(31)18-28-20-27-16(13-4-6-14(22)7-5-13)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31).
What are the key properties of N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 429.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).