3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C29H19N3S — CID 58068966

IUPAC3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cccc2c1sc1c(-c3ccc(-c4nnc5c6ccccc6ccn45)cc3)cccc12
InChIInChI=1S/C29H19N3S/c1-18-6-4-10-24-25-11-5-9-22(27(25)33-26(18)24)20-12-14-21(15-13-20)28-30-31-29-23-8-3-2-7-19(23)16-17-32(28)29/h2-17H,1H3
InChIKeyUPUSIDMQVWKVOH-UHFFFAOYSA-N
MW441.56 g/mol
LogP7.89
Rot. Bonds2

About 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068966) has the molecular formula C29H19N3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068966
Molecular FormulaC29H19N3S
Molecular Weight441.56 g/mol
Exact Mass441.13
IUPAC Name3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cccc2c1sc1c(-c3ccc(-c4nnc5c6ccccc6ccn45)cc3)cccc12
InChIInChI=1S/C29H19N3S/c1-18-6-4-10-24-25-11-5-9-22(27(25)33-26(18)24)20-12-14-21(15-13-20)28-30-31-29-23-8-3-2-7-19(23)16-17-32(28)29/h2-17H,1H3
InChIKeyUPUSIDMQVWKVOH-UHFFFAOYSA-N
XLogP7.89
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[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

3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;dibenzothiophen-4-ylboronic acid;3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;methane
CID 162039158
3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068867
3-[4-(2-carbazol-9-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068546
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
CID 87688408
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068665
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068943
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 163630267
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068966) is 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cccc2c1sc1c(-c3ccc(-c4nnc5c6ccccc6ccn45)cc3)cccc12.
What is the InChIKey of 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UPUSIDMQVWKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3S/c1-18-6-4-10-24-25-11-5-9-22(27(25)33-26(18)24)20-12-14-21(15-13-20)28-30-31-29-23-8-3-2-7-19(23)16-17-32(28)29/h2-17H,1H3.
What are the key properties of 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 441.56 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).