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

C18H9F6N5OS — CID 1049278

IUPAC5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H9F6N5OS/c19-17(20,21)9-4-1-2-5-10(9)25-15(30)14-27-16-26-11(12-6-3-7-31-12)8-13(18(22,23)24)29(16)28-14/h1-8H,(H,25,30)
InChIKeyIXNGAXSKMXZMBX-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.14
Rot. Bonds3

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

5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1049278) has the molecular formula C18H9F6N5OS and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1049278
Molecular FormulaC18H9F6N5OS
Molecular Weight457.36 g/mol
Exact Mass457.04
IUPAC Name5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H9F6N5OS/c19-17(20,21)9-4-1-2-5-10(9)25-15(30)14-27-16-26-11(12-6-3-7-31-12)8-13(18(22,23)24)29(16)28-14/h1-8H,(H,25,30)
InChIKeyIXNGAXSKMXZMBX-UHFFFAOYSA-N
XLogP5.14
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1049278) is 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IXNGAXSKMXZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5OS/c19-17(20,21)9-4-1-2-5-10(9)25-15(30)14-27-16-26-11(12-6-3-7-31-12)8-13(18(22,23)24)29(16)28-14/h1-8H,(H,25,30).
What are the key properties of 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1049278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).