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

C18H17N3O — CID 824791

IUPAC3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21
InChIInChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3
InChIKeyOUNBBIYHRZELDA-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.61
Rot. Bonds1

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

3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol (PubChem CID 824791) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol.

Molecular Properties

Compound Name3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
PubChem CID824791
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21
InChIInChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3
InChIKeyOUNBBIYHRZELDA-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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Related Compounds

4-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)-phenol
CID 623985
3-[4-[5-(3-Hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]phenol
CID 57391070
7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 696427
m-(5,6-Dihydro-s-triazolo(5,1-a)isoquinolin-2-yl)phenol
CID 134401
3-(4-Methoxyphenyl)-5,5,8,9-tetramethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline
CID 818971
4-(5,6-Dihydro(1,2,4)triazolo(5,1-a)isoquinolin-2-yl)-1,2-benzenediol
CID 134026
(S)-5,6-Dihydro-2-(3-hydroxyphenyl)-(1,2,4)triazolo(5,1-a)isoquinolin-6-ol
CID 134027
3-(4-Methoxyphenyl)-6H-spiro[[1,2,4]triazolo[3,4-A]isoquinoline-5,1'-cyclohexane]
CID 759834
8-methoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 4187206
[1,2,4]Triazolo[3,4-a]isoquinolin-9-ol, 8-methoxy-5,5-dimethyl-3-phenyl-5,6-dihydro-
CID 755867
4-[(2-Tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol
CID 90129398
3-Methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol
CID 136646457

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The IUPAC name of 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol (CID 824791) is 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol.
What is the SMILES notation for 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The canonical SMILES for 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol is CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21.
What is the InChIKey of 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
The InChIKey is OUNBBIYHRZELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3.
What are the key properties of 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol?
3-(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 3-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol is sourced from PubChem (CID 824791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).