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

C15H16F3N3 — CID 711941

IUPAC5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc2c(cc1C)-c1nnc(C(F)(F)F)n1C(C)(C)C2
InChIInChI=1S/C15H16F3N3/c1-8-5-10-7-14(3,4)21-12(11(10)6-9(8)2)19-20-13(21)15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyUXCZHLYXJLQZJH-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.87
Rot. Bonds

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

5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 711941) has the molecular formula C15H16F3N3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID711941
Molecular FormulaC15H16F3N3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc2c(cc1C)-c1nnc(C(F)(F)F)n1C(C)(C)C2
InChIInChI=1S/C15H16F3N3/c1-8-5-10-7-14(3,4)21-12(11(10)6-9(8)2)19-20-13(21)15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyUXCZHLYXJLQZJH-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 711941) is 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cc2c(cc1C)-c1nnc(C(F)(F)F)n1C(C)(C)C2.
What is the InChIKey of 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UXCZHLYXJLQZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3/c1-8-5-10-7-14(3,4)21-12(11(10)6-9(8)2)19-20-13(21)15(16,17)18/h5-6H,7H2,1-4H3.
What are the key properties of 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 295.31 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,9-tetramethyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 711941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).