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

C21H18N4 — CID 765724

IUPAC5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccc4ccccc4n3)n21
InChIInChI=1S/C21H18N4/c1-21(2)13-15-8-3-5-9-16(15)19-23-24-20(25(19)21)18-12-11-14-7-4-6-10-17(14)22-18/h3-12H,13H2,1-2H3
InChIKeyJVNXINFPUCFCFH-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.45
Rot. Bonds1

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

5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 765724) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID765724
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccc4ccccc4n3)n21
InChIInChI=1S/C21H18N4/c1-21(2)13-15-8-3-5-9-16(15)19-23-24-20(25(19)21)18-12-11-14-7-4-6-10-17(14)22-18/h3-12H,13H2,1-2H3
InChIKeyJVNXINFPUCFCFH-UHFFFAOYSA-N
XLogP4.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 399097
5-Methylbenzimidazolo[2,1-a]phthalazine
CID 650521
1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-
CID 3071197
3-(2-Methylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1971713
3,6-Bis(4-methylphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1983981
6-Methyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 936322
1-Dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 11271343
2-Biphenyl-4-yl-5-butyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863186
5-Butyl-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863210
6-[(6-Phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
CID 57691278
7-Isoquinolin-4-yl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 66576767
1-Phenyl-7-pyridin-3-yl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 89961716

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 765724) is 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(-c3ccc4ccccc4n3)n21.
What is the InChIKey of 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is JVNXINFPUCFCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-21(2)13-15-8-3-5-9-16(15)19-23-24-20(25(19)21)18-12-11-14-7-4-6-10-17(14)22-18/h3-12H,13H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 326.40 g/mol, XLogP of 4.45, 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-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 765724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).