2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

C15H20F3N5O2S — CID 86979263

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCCCOCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C15H20F3N5O2S/c1-9-11(10(2)23-13(20-9)21-14(22-23)26-3)7-12(24)19-5-4-6-25-8-15(16,17)18/h4-8H2,1-3H3,(H,19,24)
InChIKeyIEYHSCNWPADZDC-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.09
Rot. Bonds8

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (PubChem CID 86979263) has the molecular formula C15H20F3N5O2S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
PubChem CID86979263
Molecular FormulaC15H20F3N5O2S
Molecular Weight391.42 g/mol
Exact Mass391.13
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCCCOCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C15H20F3N5O2S/c1-9-11(10(2)23-13(20-9)21-14(22-23)26-3)7-12(24)19-5-4-6-25-8-15(16,17)18/h4-8H2,1-3H3,(H,19,24)
InChIKeyIEYHSCNWPADZDC-UHFFFAOYSA-N
XLogP2.09
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)acetamide
CID 8147555
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 45865309
2-[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-N-propylpropanamide
CID 42925014
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823642
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
CID 16614769
N-cycloheptyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 16620852
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 16620861
N-cyclohexyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 16620979
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-propylacetamide
CID 16621129
2-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-morpholin-4-ylethanone
CID 16621173
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylbutyl)acetamide
CID 16621478
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide
CID 16621531

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (CID 86979263) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is CSc1nc2nc(C)c(CC(=O)NCCCOCC(F)(F)F)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The InChIKey is IEYHSCNWPADZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O2S/c1-9-11(10(2)23-13(20-9)21-14(22-23)26-3)7-12(24)19-5-4-6-25-8-15(16,17)18/h4-8H2,1-3H3,(H,19,24).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide has a molecular weight of 391.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is sourced from PubChem (CID 86979263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).