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

C17H8ClF4N5OS — CID 46368296

IUPACN-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H8ClF4N5OS/c18-9-6-8(3-4-10(9)19)23-15(28)14-25-16-24-11(12-2-1-5-29-12)7-13(17(20,21)22)27(16)26-14/h1-7H,(H,23,28)
InChIKeyWVYXZWAIRDZBOL-UHFFFAOYSA-N
MW441.80 g/mol
LogP4.92
Rot. Bonds3

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

N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368296) has the molecular formula C17H8ClF4N5OS and a molecular weight of 441.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368296
Molecular FormulaC17H8ClF4N5OS
Molecular Weight441.80 g/mol
Exact Mass441.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H8ClF4N5OS/c18-9-6-8(3-4-10(9)19)23-15(28)14-25-16-24-11(12-2-1-5-29-12)7-13(17(20,21)22)27(16)26-14/h1-7H,(H,23,28)
InChIKeyWVYXZWAIRDZBOL-UHFFFAOYSA-N
XLogP4.92
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1079601
N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368241
N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368269
N-(2,3-dichlorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1079607
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877
5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049278
N-[(3-chlorophenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368237
N-(5-bromo-2-pyridinyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1269276
N-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368212
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3108956
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368296) is N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WVYXZWAIRDZBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF4N5OS/c18-9-6-8(3-4-10(9)19)23-15(28)14-25-16-24-11(12-2-1-5-29-12)7-13(17(20,21)22)27(16)26-14/h1-7H,(H,23,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 441.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).