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

C19H14F3N5O3S — CID 46368241

IUPACN-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1OC
InChIInChI=1S/C19H14F3N5O3S/c1-29-12-6-5-10(8-13(12)30-2)23-17(28)16-25-18-24-11(14-4-3-7-31-14)9-15(19(20,21)22)27(18)26-16/h3-9H,1-2H3,(H,23,28)
InChIKeyQXRIKWDRVCZVIB-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.14
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368241) has the molecular formula C19H14F3N5O3S and a molecular weight of 449.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368241
Molecular FormulaC19H14F3N5O3S
Molecular Weight449.41 g/mol
Exact Mass449.08
IUPAC NameN-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1OC
InChIInChI=1S/C19H14F3N5O3S/c1-29-12-6-5-10(8-13(12)30-2)23-17(28)16-25-18-24-11(14-4-3-7-31-14)9-15(19(20,21)22)27(18)26-16/h3-9H,1-2H3,(H,23,28)
InChIKeyQXRIKWDRVCZVIB-UHFFFAOYSA-N
XLogP4.14
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368269
N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368296
N-(3-chlorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1079601
5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049278
N-(2,3-dichlorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1079607
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
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792
N-(3,4-dimethoxyphenyl)-7-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040477
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
N-[(3-chlorophenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368237
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368241) is N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QXRIKWDRVCZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3S/c1-29-12-6-5-10(8-13(12)30-2)23-17(28)16-25-18-24-11(14-4-3-7-31-14)9-15(19(20,21)22)27(18)26-16/h3-9H,1-2H3,(H,23,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).