5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C19H19N3 — CID 867815

IUPAC5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc1
InChIInChI=1S/C19H19N3/c1-13-8-10-14(11-9-13)17-20-21-18-16-7-5-4-6-15(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3
InChIKeyLFESZQRDPUZMOE-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.21
Rot. Bonds1

About 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 867815) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID867815
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc1
InChIInChI=1S/C19H19N3/c1-13-8-10-14(11-9-13)17-20-21-18-16-7-5-4-6-15(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3
InChIKeyLFESZQRDPUZMOE-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 867815) is 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1ccc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is LFESZQRDPUZMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-13-8-10-14(11-9-13)17-20-21-18-16-7-5-4-6-15(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 289.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 867815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).