8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C15H19N3O2 — CID 785977

IUPAC8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2
InChIInChI=1S/C15H19N3O2/c1-9-16-17-14-11-7-13(20-5)12(19-4)6-10(11)8-15(2,3)18(9)14/h6-7H,8H2,1-5H3
InChIKeyNXCSUVBAGFCOCN-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds2

About 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 785977) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID785977
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2
InChIInChI=1S/C15H19N3O2/c1-9-16-17-14-11-7-13(20-5)12(19-4)6-10(11)8-15(2,3)18(9)14/h6-7H,8H2,1-5H3
InChIKeyNXCSUVBAGFCOCN-UHFFFAOYSA-N
XLogP2.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2317308
8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
CID 765461
1,2,4-Triazolo(3,4-a)isoquinoline, 5,6-dihydro-8,9-dimethoxy-
CID 215337
8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline
CID 684140
8,9-Dimethoxy-5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
CID 711929
8,9-Dimethoxy-5,5-dimethyl-3-(thiophen-2-YL)-5H,6H-[1,2,4]triazolo[3,4-A]isoquinoline
CID 711930
8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
CID 1362586
s-Triazole, 5-(3,4-dimethoxyphenyl)-3-(o-ethylphenyl)-
CID 174446
8,9-Dimethoxy-3-(4-methoxyphenyl)-6H-spiro[[1,2,4]triazolo[3,4-A]isoquinoline-5,1'-cyclopentane]
CID 1121309
5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 1376936
8,9-Dimethoxy-5,5-dimethyl-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline
CID 951347
7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 696427

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 785977) is 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is NXCSUVBAGFCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-16-17-14-11-7-13(20-5)12(19-4)6-10(11)8-15(2,3)18(9)14/h6-7H,8H2,1-5H3.
What are the key properties of 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 273.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 785977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).