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

C25H21N5O3S — CID 91963112

IUPAC2-[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
SMILESCc1c(-c2nnc3sc(CCCCCN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12
InChIInChI=1S/C25H21N5O3S/c1-15-16-9-6-7-12-19(16)33-21(15)22-26-27-25-30(22)28-20(34-25)13-3-2-8-14-29-23(31)17-10-4-5-11-18(17)24(29)32/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKeyONYHFNPMERVPAP-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.92
Rot. Bonds7

About 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

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 (PubChem CID 91963112) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91963112
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-[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
SMILESCc1c(-c2nnc3sc(CCCCCN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12
InChIInChI=1S/C25H21N5O3S/c1-15-16-9-6-7-12-19(16)33-21(15)22-26-27-25-30(22)28-20(34-25)13-3-2-8-14-29-23(31)17-10-4-5-11-18(17)24(29)32/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKeyONYHFNPMERVPAP-UHFFFAOYSA-N
XLogP4.92
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 56736857
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-[[(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-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
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
2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
CID 177159090
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
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
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2nnc3sc(CCCCCN4C(=O)c5ccccc5C4=O)nn23)oc2ccccc12.
What is the InChIKey of 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?
The InChIKey is ONYHFNPMERVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15-16-9-6-7-12-19(16)33-21(15)22-26-27-25-30(22)28-20(34-25)13-3-2-8-14-29-23(31)17-10-4-5-11-18(17)24(29)32/h4-7,9-12H,2-3,8,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 471.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91963112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).