2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione

C21H13N5O3S — CID 91963109

IUPAC2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
SMILESCc1c(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12
InChIInChI=1S/C21H13N5O3S/c1-11-12-6-4-5-9-15(12)29-17(11)18-22-23-21-26(18)24-16(30-21)10-25-19(27)13-7-2-3-8-14(13)20(25)28/h2-9H,10H2,1H3
InChIKeyHRXCNLXSHPHOAV-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.70
Rot. Bonds3

About 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione

2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione (PubChem CID 91963109) has the molecular formula C21H13N5O3S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
PubChem CID91963109
Molecular FormulaC21H13N5O3S
Molecular Weight415.43 g/mol
Exact Mass415.07
IUPAC Name2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
SMILESCc1c(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12
InChIInChI=1S/C21H13N5O3S/c1-11-12-6-4-5-9-15(12)29-17(11)18-22-23-21-26(18)24-16(30-21)10-25-19(27)13-7-2-3-8-14(13)20(25)28/h2-9H,10H2,1H3
InChIKeyHRXCNLXSHPHOAV-UHFFFAOYSA-N
XLogP3.70
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[5-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 91963112
N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 91963131
3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466098
3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963070
3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963135
3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963032
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466087
6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466078
[2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate
CID 86206691
6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963035
2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
CID 4900670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione (CID 91963109) is 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione is Cc1c(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12.
What is the InChIKey of 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione?
The InChIKey is HRXCNLXSHPHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O3S/c1-11-12-6-4-5-9-15(12)29-17(11)18-22-23-21-26(18)24-16(30-21)10-25-19(27)13-7-2-3-8-14(13)20(25)28/h2-9H,10H2,1H3.
What are the key properties of 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione?
2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione has a molecular weight of 415.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 91963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).