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

C19H19N3 — CID 623731

IUPAC5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccccc1-c1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H19N3/c1-13-8-4-6-10-15(13)17-20-21-18-16-11-7-5-9-14(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3
InChIKeyCTWNFMLRSZSXIP-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.21
Rot. Bonds1

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

5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 623731) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID623731
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccccc1-c1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H19N3/c1-13-8-4-6-10-15(13)17-20-21-18-16-11-7-5-9-14(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3
InChIKeyCTWNFMLRSZSXIP-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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Related Compounds

CID 659972
CID 659972
CID 684139
CID 684139
CID 697176
CID 697176
CID 754288
CID 754288
CID 11581555
CID 11581555
CID 215336
CID 215336
CID 253500
CID 253500
CID 646160
CID 646160
CID 659975
CID 659975
CID 864013
CID 864013
CID 864026
CID 864026
CID 44448620
CID 44448620

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 623731) is 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1ccccc1-c1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CTWNFMLRSZSXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-13-8-4-6-10-15(13)17-20-21-18-16-11-7-5-9-14(16)12-19(2,3)22(17)18/h4-11H,12H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-(2-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-(2-methylphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 623731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).