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

C18H17N3 — CID 697176

IUPAC5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21
InChIInChI=1S/C18H17N3/c1-18(2)12-14-10-6-7-11-15(14)17-20-19-16(21(17)18)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyCSCOJYVCYSWDLT-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.90
Rot. Bonds1

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

5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 697176) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID697176
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21
InChIInChI=1S/C18H17N3/c1-18(2)12-14-10-6-7-11-15(14)17-20-19-16(21(17)18)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyCSCOJYVCYSWDLT-UHFFFAOYSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5,8,9-tetramethyl-6H-tetrazolo[5,1-a]isoquinoline
CID 659972
Tetrazolo[5,1-a]isoquinoline, 5,6-dihydro-5,5-dimethyl-
CID 684139
5,5-Dimethyl-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline
CID 754288
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
1,2,4-Triazolo(3,4-a)isoquinoline, 5,6-dihydro-3-(trifluoromethyl)-
CID 215336
3-Methyl-5,7-diphenyl[1,2,4]triazolo[4,3-a][1,3,5]triazine
CID 253500
4-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanylmethyl)-benzonitrile
CID 646160
6'H-spiro[cyclopentane-1,5'-tetrazolo[5,1-a]isoquinoline]
CID 659975
3-Benzylsulfanyl-5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
CID 864013
3-Ethylsulfanyl-5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
CID 864026
3-(4-Butylphenyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 44448620
4-Methyl-3-(4-pentylphenyl)-5-phenyl-1,2,4-triazole
CID 44448621

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 697176) is 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21.
What is the InChIKey of 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CSCOJYVCYSWDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-18(2)12-14-10-6-7-11-15(14)17-20-19-16(21(17)18)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 275.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 697176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).