3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H13N5OS — CID 114355290

IUPAC3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C3CCCN3)nn12
InChIInChI=1S/C9H13N5OS/c1-15-5-7-11-12-9-14(7)13-8(16-9)6-3-2-4-10-6/h6,10H,2-5H2,1H3
InChIKeyHEAAJSJAAHYBGR-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.76
Rot. Bonds3

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

3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114355290) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114355290
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C3CCCN3)nn12
InChIInChI=1S/C9H13N5OS/c1-15-5-7-11-12-9-14(7)13-8(16-9)6-3-2-4-10-6/h6,10H,2-5H2,1H3
InChIKeyHEAAJSJAAHYBGR-UHFFFAOYSA-N
XLogP0.76
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methoxymethyl)-6-piperidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355291
3-phenyl-6-piperidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353243
2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 114355158
6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356000
cyclohexyl-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
CID 114355356
3-ethyl-6-pyrrolidin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114354016
1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
CID 114355308
2-(methoxymethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 95430246
2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
CID 114355300
3-(3-nitrophenyl)-6-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10757766
3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 106983298
2-(methoxymethyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 66509664

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114355290) is 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nnc2sc(C3CCCN3)nn12.
What is the InChIKey of 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HEAAJSJAAHYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-15-5-7-11-12-9-14(7)13-8(16-9)6-3-2-4-10-6/h6,10H,2-5H2,1H3.
What are the key properties of 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 239.30 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-6-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114355290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).