8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol

C19H19N3O2 — CID 755867

IUPAC8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol
SMILESCOc1cc2c(cc1O)-c1nnc(-c3ccccc3)n1C(C)(C)C2
InChIInChI=1S/C19H19N3O2/c1-19(2)11-13-9-16(24-3)15(23)10-14(13)18-21-20-17(22(18)19)12-7-5-4-6-8-12/h4-10,23H,11H2,1-3H3
InChIKeyIQVVADIDURKRBO-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.62
Rot. Bonds2

About 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol

8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol (PubChem CID 755867) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol.

Molecular Properties

Compound Name8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol
PubChem CID755867
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol
SMILESCOc1cc2c(cc1O)-c1nnc(-c3ccccc3)n1C(C)(C)C2
InChIInChI=1S/C19H19N3O2/c1-19(2)11-13-9-16(24-3)15(23)10-14(13)18-21-20-17(22(18)19)12-7-5-4-6-8-12/h4-10,23H,11H2,1-3H3
InChIKeyIQVVADIDURKRBO-UHFFFAOYSA-N
XLogP3.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol?
The IUPAC name of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol (CID 755867) is 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol.
What is the SMILES notation for 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol?
The canonical SMILES for 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol is COc1cc2c(cc1O)-c1nnc(-c3ccccc3)n1C(C)(C)C2.
What is the InChIKey of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol?
The InChIKey is IQVVADIDURKRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-19(2)11-13-9-16(24-3)15(23)10-14(13)18-21-20-17(22(18)19)12-7-5-4-6-8-12/h4-10,23H,11H2,1-3H3.
What are the key properties of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol?
8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol has a molecular weight of 321.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-9-ol is sourced from PubChem (CID 755867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).