5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C20H15F3N6O — CID 50814915

IUPAC5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)nc3n2)cc1
InChIInChI=1S/C20H15F3N6O/c1-12-5-7-13(8-6-12)15-10-16(20(21,22)23)29-19(26-15)27-17(28-29)18(30)25-11-14-4-2-3-9-24-14/h2-10H,11H2,1H3,(H,25,30)
InChIKeyOKZCQODMZJMITJ-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.44
Rot. Bonds4

About 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 50814915) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID50814915
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)nc3n2)cc1
InChIInChI=1S/C20H15F3N6O/c1-12-5-7-13(8-6-12)15-10-16(20(21,22)23)29-19(26-15)27-17(28-29)18(30)25-11-14-4-2-3-9-24-14/h2-10H,11H2,1H3,(H,25,30)
InChIKeyOKZCQODMZJMITJ-UHFFFAOYSA-N
XLogP3.44
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 50814915) is 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)nc3n2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OKZCQODMZJMITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-12-5-7-13(8-6-12)15-10-16(20(21,22)23)29-19(26-15)27-17(28-29)18(30)25-11-14-4-2-3-9-24-14/h2-10H,11H2,1H3,(H,25,30).
What are the key properties of 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 412.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 50814915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).