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

C13H20N4O3S — CID 114356300

IUPAC6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOC(OCC)c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H20N4O3S/c1-3-19-12(20-4-2)11-16-17-10(14-15-13(17)21-11)9-5-7-18-8-6-9/h9,12H,3-8H2,1-2H3
InChIKeyNKAJXFAWFYBUEA-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.15
Rot. Bonds6

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

6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114356300) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114356300
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOC(OCC)c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H20N4O3S/c1-3-19-12(20-4-2)11-16-17-10(14-15-13(17)21-11)9-5-7-18-8-6-9/h9,12H,3-8H2,1-2H3
InChIKeyNKAJXFAWFYBUEA-UHFFFAOYSA-N
XLogP2.15
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356311
2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
CID 114354868
1-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114354845
N-methyl-1-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114354902
2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
CID 114354826
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354437
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
CID 114356341
3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
CID 114354933
6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114354776
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
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354358

Frequently Asked Questions

What is the IUPAC name of 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114356300) is 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOC(OCC)c1nn2c(C3CCOCC3)nnc2s1.
What is the InChIKey of 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NKAJXFAWFYBUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-19-12(20-4-2)11-16-17-10(14-15-13(17)21-11)9-5-7-18-8-6-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).