3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H20N4O2S — CID 114356311

IUPAC3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOC(OCC)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C13H20N4O2S/c1-3-18-12(19-4-2)11-16-17-10(9-7-5-6-8-9)14-15-13(17)20-11/h9,12H,3-8H2,1-2H3
InChIKeyGQBOQJVRYZQNFI-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.91
Rot. Bonds6

About 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114356311) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114356311
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOC(OCC)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C13H20N4O2S/c1-3-18-12(19-4-2)11-16-17-10(9-7-5-6-8-9)14-15-13(17)20-11/h9,12H,3-8H2,1-2H3
InChIKeyGQBOQJVRYZQNFI-UHFFFAOYSA-N
XLogP2.91
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356300
1-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114356350
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355882
6-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)heptan-2-amine
CID 114355597
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114355792
3-cyclopentyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56863654
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354437
2-amino-1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114355869
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylpentan-1-amine
CID 114355828
methyl 2-cyclopentyl-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetate
CID 114352563
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354358
(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine
CID 114355644

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114356311) is 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOC(OCC)c1nn2c(C3CCCC3)nnc2s1.
What is the InChIKey of 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GQBOQJVRYZQNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-18-12(19-4-2)11-16-17-10(9-7-5-6-8-9)14-15-13(17)20-11/h9,12H,3-8H2,1-2H3.
What are the key properties of 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 296.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114356311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).