3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

C29H19N3S — CID 58068625

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccc2ccn3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc3c2c1
InChIInChI=1S/C29H19N3S/c1-18-9-10-20-15-16-32-28(30-31-29(32)25(20)17-18)21-13-11-19(12-14-21)22-6-4-7-24-23-5-2-3-8-26(23)33-27(22)24/h2-17H,1H3
InChIKeyUASZCAMQKGGAHU-UHFFFAOYSA-N
MW441.56 g/mol
LogP7.89
Rot. Bonds2

About 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068625) has the molecular formula C29H19N3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068625
Molecular FormulaC29H19N3S
Molecular Weight441.56 g/mol
Exact Mass441.13
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1ccc2ccn3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc3c2c1
InChIInChI=1S/C29H19N3S/c1-18-9-10-20-15-16-32-28(30-31-29(32)25(20)17-18)21-13-11-19(12-14-21)22-6-4-7-24-23-5-2-3-8-26(23)33-27(22)24/h2-17H,1H3
InChIKeyUASZCAMQKGGAHU-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

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Related Compounds

3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068966
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
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
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068943
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
3-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(3-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(4-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 161245000
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 163630267
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068522

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068625) is 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1ccc2ccn3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc3c2c1.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UASZCAMQKGGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3S/c1-18-9-10-20-15-16-32-28(30-31-29(32)25(20)17-18)21-13-11-19(12-14-21)22-6-4-7-24-23-5-2-3-8-26(23)33-27(22)24/h2-17H,1H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[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-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).