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

C12H19N5OS — CID 106983298

IUPAC3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C3(C(C)C)CCNC3)nn12
InChIInChI=1S/C12H19N5OS/c1-8(2)12(4-5-13-7-12)10-16-17-9(6-18-3)14-15-11(17)19-10/h8,13H,4-7H2,1-3H3
InChIKeyQIJZRRFNCBDNCD-UHFFFAOYSA-N
MW281.39 g/mol
LogP1.22
Rot. Bonds4

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

3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 106983298) has the molecular formula C12H19N5OS and a molecular weight of 281.39 g/mol. Its IUPAC name is 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID106983298
Molecular FormulaC12H19N5OS
Molecular Weight281.39 g/mol
Exact Mass281.13
IUPAC Name3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C3(C(C)C)CCNC3)nn12
InChIInChI=1S/C12H19N5OS/c1-8(2)12(4-5-13-7-12)10-16-17-9(6-18-3)14-15-11(17)19-10/h8,13H,4-7H2,1-3H3
InChIKeyQIJZRRFNCBDNCD-UHFFFAOYSA-N
XLogP1.22
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 106983298) is 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nnc2sc(C3(C(C)C)CCNC3)nn12.
What is the InChIKey of 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QIJZRRFNCBDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8(2)12(4-5-13-7-12)10-16-17-9(6-18-3)14-15-11(17)19-10/h8,13H,4-7H2,1-3H3.
What are the key properties of 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 281.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 106983298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).