2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C11H12F3N5OS — CID 2586978

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCC(F)(F)F)nc2n1
InChIInChI=1S/C11H12F3N5OS/c1-6-3-7(2)19-9(16-6)17-10(18-19)21-4-8(20)15-5-11(12,13)14/h3H,4-5H2,1-2H3,(H,15,20)
InChIKeyAGCFWMQBJXPGRC-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.51
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2586978) has the molecular formula C11H12F3N5OS and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2586978
Molecular FormulaC11H12F3N5OS
Molecular Weight319.31 g/mol
Exact Mass319.07
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCC(F)(F)F)nc2n1
InChIInChI=1S/C11H12F3N5OS/c1-6-3-7(2)19-9(16-6)17-10(18-19)21-4-8(20)15-5-11(12,13)14/h3H,4-5H2,1-2H3,(H,15,20)
InChIKeyAGCFWMQBJXPGRC-UHFFFAOYSA-N
XLogP1.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2586978) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(C)n2nc(SCC(=O)NCC(F)(F)F)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AGCFWMQBJXPGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS/c1-6-3-7(2)19-9(16-6)17-10(18-19)21-4-8(20)15-5-11(12,13)14/h3H,4-5H2,1-2H3,(H,15,20).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 319.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).