2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione

C21H26N6O2S — CID 56736857

IUPAC2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
SMILESCCN(CC)Cc1nnc2sc(CCCCCN3C(=O)c4ccccc4C3=O)nn12
InChIInChI=1S/C21H26N6O2S/c1-3-25(4-2)14-17-22-23-21-27(17)24-18(30-21)12-6-5-9-13-26-19(28)15-10-7-8-11-16(15)20(26)29/h7-8,10-11H,3-6,9,12-14H2,1-2H3
InChIKeyNSNORNHTFDNYTO-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.04
Rot. Bonds10

About 2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione

2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione (PubChem CID 56736857) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
PubChem CID56736857
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
SMILESCCN(CC)Cc1nnc2sc(CCCCCN3C(=O)c4ccccc4C3=O)nn12
InChIInChI=1S/C21H26N6O2S/c1-3-25(4-2)14-17-22-23-21-27(17)24-18(30-21)12-6-5-9-13-26-19(28)15-10-7-8-11-16(15)20(26)29/h7-8,10-11H,3-6,9,12-14H2,1-2H3
InChIKeyNSNORNHTFDNYTO-UHFFFAOYSA-N
XLogP3.04
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.04
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'}

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Related Compounds

N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 52903156
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
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-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
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
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
CID 47001974
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 95118997
2-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-N,N-dimethylacetamide
CID 51086685

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(diethylaminomethyl)-[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-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione (CID 56736857) is 2-[5-[3-(diethylaminomethyl)-[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-(diethylaminomethyl)-[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-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione is CCN(CC)Cc1nnc2sc(CCCCCN3C(=O)c4ccccc4C3=O)nn12.
What is the InChIKey of 2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione?
The InChIKey is NSNORNHTFDNYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-3-25(4-2)14-17-22-23-21-27(17)24-18(30-21)12-6-5-9-13-26-19(28)15-10-7-8-11-16(15)20(26)29/h7-8,10-11H,3-6,9,12-14H2,1-2H3.
What are the key properties of 2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione?
2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione has a molecular weight of 426.55 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 56736857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).