2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione

C23H20N4O2S — CID 22694003

IUPAC2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1cc2nnc(SCCCN3C(=O)c4ccccc4C3=O)n2c2c(C)cccc12
InChIInChI=1S/C23H20N4O2S/c1-14-7-5-10-16-15(2)13-19-24-25-23(27(19)20(14)16)30-12-6-11-26-21(28)17-8-3-4-9-18(17)22(26)29/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyFBGDGMFZDLYHLA-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.28
Rot. Bonds5

About 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione

2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 22694003) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione
PubChem CID22694003
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1cc2nnc(SCCCN3C(=O)c4ccccc4C3=O)n2c2c(C)cccc12
InChIInChI=1S/C23H20N4O2S/c1-14-7-5-10-16-15(2)13-19-24-25-23(27(19)20(14)16)30-12-6-11-26-21(28)17-8-3-4-9-18(17)22(26)29/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyFBGDGMFZDLYHLA-UHFFFAOYSA-N
XLogP4.28
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000063
2-[4-(4,8-dimethyl-2-oxoquinolin-1-yl)butyl]isoindole-1,3-dione
CID 39768160
1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
CID 21000054
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21000082
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000115
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16876739
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione (CID 22694003) is 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione is Cc1cc2nnc(SCCCN3C(=O)c4ccccc4C3=O)n2c2c(C)cccc12.
What is the InChIKey of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is FBGDGMFZDLYHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14-7-5-10-16-15(2)13-19-24-25-23(27(19)20(14)16)30-12-6-11-26-21(28)17-8-3-4-9-18(17)22(26)29/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 416.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 22694003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).