N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H16F3N5O — CID 1207992

IUPACN-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H16F3N5O/c1-16(2,3)23-14(26)13-22-15-21-11(10-7-5-4-6-8-10)9-12(17(18,19)20)25(15)24-13/h4-9H,1-3H3,(H,23,26)
InChIKeyGAPXXIHQOMSIJO-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.34
Rot. Bonds2

About N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1207992) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1207992
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC NameN-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H16F3N5O/c1-16(2,3)23-14(26)13-22-15-21-11(10-7-5-4-6-8-10)9-12(17(18,19)20)25(15)24-13/h4-9H,1-3H3,(H,23,26)
InChIKeyGAPXXIHQOMSIJO-UHFFFAOYSA-N
XLogP3.34
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1207992) is N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GAPXXIHQOMSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-16(2,3)23-14(26)13-22-15-21-11(10-7-5-4-6-8-10)9-12(17(18,19)20)25(15)24-13/h4-9H,1-3H3,(H,23,26).
What are the key properties of N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 363.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1207992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).