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

C16H19F3N4O2 — CID 22830275

IUPACcyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OC1CCCCC1
InChIInChI=1S/C16H19F3N4O2/c1-9-12(8-13(24)25-11-6-4-3-5-7-11)10(2)23-15(20-9)21-14(22-23)16(17,18)19/h11H,3-8H2,1-2H3
InChIKeyGENIXTLJLFXJMG-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.18
Rot. Bonds3

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

cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 22830275) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID22830275
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Namecyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OC1CCCCC1
InChIInChI=1S/C16H19F3N4O2/c1-9-12(8-13(24)25-11-6-4-3-5-7-11)10(2)23-15(20-9)21-14(22-23)16(17,18)19/h11H,3-8H2,1-2H3
InChIKeyGENIXTLJLFXJMG-UHFFFAOYSA-N
XLogP3.18
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 22830275) is cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is GENIXTLJLFXJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9-12(8-13(24)25-11-6-4-3-5-7-11)10(2)23-15(20-9)21-14(22-23)16(17,18)19/h11H,3-8H2,1-2H3.
What are the key properties of cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 356.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 22830275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).