1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H20F3N5O — CID 16614665

IUPAC1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCCCCC1
InChIInChI=1S/C16H20F3N5O/c1-10-12(9-13(25)23-7-5-3-4-6-8-23)11(2)24-15(20-10)21-14(22-24)16(17,18)19/h3-9H2,1-2H3
InChIKeyGKVUZTOCILFHJT-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.71
Rot. Bonds2

About 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 16614665) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID16614665
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCCCCC1
InChIInChI=1S/C16H20F3N5O/c1-10-12(9-13(25)23-7-5-3-4-6-8-23)11(2)24-15(20-10)21-14(22-24)16(17,18)19/h3-9H2,1-2H3
InChIKeyGKVUZTOCILFHJT-UHFFFAOYSA-N
XLogP2.71
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 16614665) is 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is GKVUZTOCILFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-10-12(9-13(25)23-7-5-3-4-6-8-23)11(2)24-15(20-10)21-14(22-24)16(17,18)19/h3-9H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 355.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 16614665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).