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

C14H17N3O2 — CID 711929

IUPAC8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nncn1C(C)(C)C2
InChIInChI=1S/C14H17N3O2/c1-14(2)7-9-5-11(18-3)12(19-4)6-10(9)13-16-15-8-17(13)14/h5-6,8H,7H2,1-4H3
InChIKeyBYIUMSMUSWEIQX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.25
Rot. Bonds2

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

8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 711929) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID711929
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nncn1C(C)(C)C2
InChIInChI=1S/C14H17N3O2/c1-14(2)7-9-5-11(18-3)12(19-4)6-10(9)13-16-15-8-17(13)14/h5-6,8H,7H2,1-4H3
InChIKeyBYIUMSMUSWEIQX-UHFFFAOYSA-N
XLogP2.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 711929) is 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc2c(cc1OC)-c1nncn1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is BYIUMSMUSWEIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2)7-9-5-11(18-3)12(19-4)6-10(9)13-16-15-8-17(13)14/h5-6,8H,7H2,1-4H3.
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 259.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 711929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).