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

C19H14F3N5OS — CID 1205600

IUPACN-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H14F3N5OS/c20-19(21,22)15-11-13(14-7-4-10-29-14)24-18-25-16(26-27(15)18)17(28)23-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,23,28)
InChIKeyITAXYYNQZUTCNK-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.84
Rot. Bonds5

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

N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1205600) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1205600
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC NameN-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H14F3N5OS/c20-19(21,22)15-11-13(14-7-4-10-29-14)24-18-25-16(26-27(15)18)17(28)23-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,23,28)
InChIKeyITAXYYNQZUTCNK-UHFFFAOYSA-N
XLogP3.84
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1205600) is N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ITAXYYNQZUTCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c20-19(21,22)15-11-13(14-7-4-10-29-14)24-18-25-16(26-27(15)18)17(28)23-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,23,28).
What are the key properties of N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1205600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).