4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol

C18H17N3O — CID 623985

IUPAC4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21
InChIInChI=1S/C18H17N3O/c1-18(2)11-13-5-3-4-6-15(13)17-20-19-16(21(17)18)12-7-9-14(22)10-8-12/h3-10,22H,11H2,1-2H3
InChIKeySZTIGWGUVVLZIC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.61
Rot. Bonds1

About 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol

4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol (PubChem CID 623985) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol.

Molecular Properties

Compound Name4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
PubChem CID623985
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21
InChIInChI=1S/C18H17N3O/c1-18(2)11-13-5-3-4-6-15(13)17-20-19-16(21(17)18)12-7-9-14(22)10-8-12/h3-10,22H,11H2,1-2H3
InChIKeySZTIGWGUVVLZIC-UHFFFAOYSA-N
XLogP3.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The IUPAC name of 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol (CID 623985) is 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol.
What is the SMILES notation for 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The canonical SMILES for 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol is CC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21.
What is the InChIKey of 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The InChIKey is SZTIGWGUVVLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-18(2)11-13-5-3-4-6-15(13)17-20-19-16(21(17)18)12-7-9-14(22)10-8-12/h3-10,22H,11H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol has a molecular weight of 291.35 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol is sourced from PubChem (CID 623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).