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

C19H19N3O — CID 4187206

IUPAC8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc2c(c1)CC(C)(C)n1c(-c3ccccc3)nnc1-2
InChIInChI=1S/C19H19N3O/c1-19(2)12-14-11-15(23-3)9-10-16(14)18-21-20-17(22(18)19)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyMNOFBIVDAVBVNT-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.91
Rot. Bonds2

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

8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 4187206) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID4187206
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc2c(c1)CC(C)(C)n1c(-c3ccccc3)nnc1-2
InChIInChI=1S/C19H19N3O/c1-19(2)12-14-11-15(23-3)9-10-16(14)18-21-20-17(22(18)19)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyMNOFBIVDAVBVNT-UHFFFAOYSA-N
XLogP3.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)-phenol
CID 623985
L 10503
CID 100434
8,9-dimethoxy-3,5,5-trimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 785977
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 44388393
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine
CID 44388403
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70682930
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70684987
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70687177
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70693412
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

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 4187206) is 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1ccc2c(c1)CC(C)(C)n1c(-c3ccccc3)nnc1-2.
What is the InChIKey of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is MNOFBIVDAVBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-19(2)12-14-11-15(23-3)9-10-16(14)18-21-20-17(22(18)19)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 305.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]isoquinoline is sourced from PubChem (CID 4187206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).