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

C28H17N3S — CID 58068476

IUPAC3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2nnc3c4ccccc4ccn23)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C28H17N3S/c1-2-9-19-18(8-1)16-17-31-27(19)29-30-28(31)24-12-4-3-10-20(24)22-13-7-14-23-21-11-5-6-15-25(21)32-26(22)23/h1-17H
InChIKeyGTWPCTDYSKBDQG-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.58
Rot. Bonds2

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

3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068476) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068476
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2nnc3c4ccccc4ccn23)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C28H17N3S/c1-2-9-19-18(8-1)16-17-31-27(19)29-30-28(31)24-12-4-3-10-20(24)22-13-7-14-23-21-11-5-6-15-25(21)32-26(22)23/h1-17H
InChIKeyGTWPCTDYSKBDQG-UHFFFAOYSA-N
XLogP7.58
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068476) is 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(-c2nnc3c4ccccc4ccn23)c(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is GTWPCTDYSKBDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-2-9-19-18(8-1)16-17-31-27(19)29-30-28(31)24-12-4-3-10-20(24)22-13-7-14-23-21-11-5-6-15-25(21)32-26(22)23/h1-17H.
What are the key properties of 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 427.53 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).