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

C18H12F3N5OS — CID 1101569

IUPAC5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)14-9-13(11-5-2-1-3-6-11)23-17-24-15(25-26(14)17)16(27)22-10-12-7-4-8-28-12/h1-9H,10H2,(H,22,27)
InChIKeyPHGQUJVINZRHEA-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.80
Rot. Bonds4

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

5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1101569) has the molecular formula C18H12F3N5OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1101569
Molecular FormulaC18H12F3N5OS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC Name5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)14-9-13(11-5-2-1-3-6-11)23-17-24-15(25-26(14)17)16(27)22-10-12-7-4-8-28-12/h1-9H,10H2,(H,22,27)
InChIKeyPHGQUJVINZRHEA-UHFFFAOYSA-N
XLogP3.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1101569) is 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccs1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PHGQUJVINZRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c19-18(20,21)14-9-13(11-5-2-1-3-6-11)23-17-24-15(25-26(14)17)16(27)22-10-12-7-4-8-28-12/h1-9H,10H2,(H,22,27).
What are the key properties of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1101569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).