3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

C29H19N3S — CID 58068491

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cccc2c1ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21
InChIInChI=1S/C29H19N3S/c1-18-6-4-10-25-21(18)16-17-32-28(30-31-29(25)32)20-14-12-19(13-15-20)22-8-5-9-24-23-7-2-3-11-26(23)33-27(22)24/h2-17H,1H3
InChIKeyHQXAIVOCZBTQPZ-UHFFFAOYSA-N
MW441.56 g/mol
LogP7.89
Rot. Bonds2

About 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068491) has the molecular formula C29H19N3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068491
Molecular FormulaC29H19N3S
Molecular Weight441.56 g/mol
Exact Mass441.13
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cccc2c1ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21
InChIInChI=1S/C29H19N3S/c1-18-6-4-10-25-21(18)16-17-32-28(30-31-29(25)32)20-14-12-19(13-15-20)22-8-5-9-24-23-7-2-3-11-26(23)33-27(22)24/h2-17H,1H3
InChIKeyHQXAIVOCZBTQPZ-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068491) is 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cccc2c1ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is HQXAIVOCZBTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3S/c1-18-6-4-10-25-21(18)16-17-32-28(30-31-29(25)32)20-14-12-19(13-15-20)22-8-5-9-24-23-7-2-3-11-26(23)33-27(22)24/h2-17H,1H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-ylphenyl)-7-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)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).