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

C13H19N5OS — CID 114354776

IUPAC6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1CNCC1c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H19N5OS/c1-8-6-14-7-10(8)12-17-18-11(15-16-13(18)20-12)9-2-4-19-5-3-9/h8-10,14H,2-7H2,1H3
InChIKeySGRUWNYQKBRZQI-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.40
Rot. Bonds2

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

6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114354776) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114354776
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1CNCC1c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C13H19N5OS/c1-8-6-14-7-10(8)12-17-18-11(15-16-13(18)20-12)9-2-4-19-5-3-9/h8-10,14H,2-7H2,1H3
InChIKeySGRUWNYQKBRZQI-UHFFFAOYSA-N
XLogP1.40
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114354776) is 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC1CNCC1c1nn2c(C3CCOCC3)nnc2s1.
What is the InChIKey of 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SGRUWNYQKBRZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-8-6-14-7-10(8)12-17-18-11(15-16-13(18)20-12)9-2-4-19-5-3-9/h8-10,14H,2-7H2,1H3.
What are the key properties of 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 293.40 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpyrrolidin-3-yl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).