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

C18H11F4N5OS — CID 46368084

IUPAC5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H11F4N5OS/c19-11-5-3-10(4-6-11)13-8-14(18(20,21)22)27-17(24-13)25-15(26-27)16(28)23-9-12-2-1-7-29-12/h1-8H,9H2,(H,23,28)
InChIKeyMHNLAIDYOGJRKS-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.94
Rot. Bonds4

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

5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368084) has the molecular formula C18H11F4N5OS and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368084
Molecular FormulaC18H11F4N5OS
Molecular Weight421.38 g/mol
Exact Mass421.06
IUPAC Name5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H11F4N5OS/c19-11-5-3-10(4-6-11)13-8-14(18(20,21)22)27-17(24-13)25-15(26-27)16(28)23-9-12-2-1-7-29-12/h1-8H,9H2,(H,23,28)
InChIKeyMHNLAIDYOGJRKS-UHFFFAOYSA-N
XLogP3.94
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814915
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
N-[(3-chlorophenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368237
5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814959
N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368072
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049278
N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368056
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814824
3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
CID 25248729
5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101564
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368084) is 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccs1)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MHNLAIDYOGJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5OS/c19-11-5-3-10(4-6-11)13-8-14(18(20,21)22)27-17(24-13)25-15(26-27)16(28)23-9-12-2-1-7-29-12/h1-8H,9H2,(H,23,28).
What are the key properties of 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).