3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C21H23N3O — CID 818971

IUPAC3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1
InChIInChI=1S/C21H23N3O/c1-13-10-16-12-21(3,4)24-19(15-6-8-17(25-5)9-7-15)22-23-20(24)18(16)11-14(13)2/h6-11H,12H2,1-5H3
InChIKeyLUGLLAHZGTUSAE-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.53
Rot. Bonds2

About 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 818971) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID818971
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1
InChIInChI=1S/C21H23N3O/c1-13-10-16-12-21(3,4)24-19(15-6-8-17(25-5)9-7-15)22-23-20(24)18(16)11-14(13)2/h6-11H,12H2,1-5H3
InChIKeyLUGLLAHZGTUSAE-UHFFFAOYSA-N
XLogP4.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 818971) is 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is LUGLLAHZGTUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-10-16-12-21(3,4)24-19(15-6-8-17(25-5)9-7-15)22-23-20(24)18(16)11-14(13)2/h6-11H,12H2,1-5H3.
What are the key properties of 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 333.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 818971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).