8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C15H16F3N3O2 — CID 951347

IUPAC8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(C(F)(F)F)n1C(C)(C)C2
InChIInChI=1S/C15H16F3N3O2/c1-14(2)7-8-5-10(22-3)11(23-4)6-9(8)12-19-20-13(21(12)14)15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyCKQWXCCIICBSLO-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.27
Rot. Bonds2

About 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 951347) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID951347
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(C(F)(F)F)n1C(C)(C)C2
InChIInChI=1S/C15H16F3N3O2/c1-14(2)7-8-5-10(22-3)11(23-4)6-9(8)12-19-20-13(21(12)14)15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyCKQWXCCIICBSLO-UHFFFAOYSA-N
XLogP3.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 951347) is 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc2c(cc1OC)-c1nnc(C(F)(F)F)n1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CKQWXCCIICBSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(2)7-8-5-10(22-3)11(23-4)6-9(8)12-19-20-13(21(12)14)15(16,17)18/h5-6H,7H2,1-4H3.
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 327.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 951347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).