5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C17H16N4 — CID 659431

IUPAC5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccccn3)n21
InChIInChI=1S/C17H16N4/c1-17(2)11-12-7-3-4-8-13(12)15-19-20-16(21(15)17)14-9-5-6-10-18-14/h3-10H,11H2,1-2H3
InChIKeyJPOFZBJMHDQYTA-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.30
Rot. Bonds1

About 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 659431) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID659431
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccccn3)n21
InChIInChI=1S/C17H16N4/c1-17(2)11-12-7-3-4-8-13(12)15-19-20-16(21(15)17)14-9-5-6-10-18-14/h3-10H,11H2,1-2H3
InChIKeyJPOFZBJMHDQYTA-UHFFFAOYSA-N
XLogP3.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 659431) is 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(-c3ccccn3)n21.
What is the InChIKey of 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is JPOFZBJMHDQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-17(2)11-12-7-3-4-8-13(12)15-19-20-16(21(15)17)14-9-5-6-10-18-14/h3-10H,11H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 276.34 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyridin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 659431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).