N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C19H12F3N5O2S — CID 46368269

IUPACN-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C19H12F3N5O2S/c1-10(28)11-4-2-5-12(8-11)23-17(29)16-25-18-24-13(14-6-3-7-30-14)9-15(19(20,21)22)27(18)26-16/h2-9H,1H3,(H,23,29)
InChIKeyPKBGWPAEEBZNDC-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.33
Rot. Bonds4

About N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368269) has the molecular formula C19H12F3N5O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368269
Molecular FormulaC19H12F3N5O2S
Molecular Weight431.40 g/mol
Exact Mass431.07
IUPAC NameN-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C19H12F3N5O2S/c1-10(28)11-4-2-5-12(8-11)23-17(29)16-25-18-24-13(14-6-3-7-30-14)9-15(19(20,21)22)27(18)26-16/h2-9H,1H3,(H,23,29)
InChIKeyPKBGWPAEEBZNDC-UHFFFAOYSA-N
XLogP4.33
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368269) is N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)c1cccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PKBGWPAEEBZNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S/c1-10(28)11-4-2-5-12(8-11)23-17(29)16-25-18-24-13(14-6-3-7-30-14)9-15(19(20,21)22)27(18)26-16/h2-9H,1H3,(H,23,29).
What are the key properties of N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).