2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine

C12H19N5OS — CID 114353965

IUPAC2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCC(CN)CCc1nn2c(C3CCCO3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-8(7-13)4-5-10-16-17-11(9-3-2-6-18-9)14-15-12(17)19-10/h8-9H,2-7,13H2,1H3
InChIKeyQHKXFIDLGFGOQI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.56
Rot. Bonds5

About 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine

2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine (PubChem CID 114353965) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
PubChem CID114353965
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCC(CN)CCc1nn2c(C3CCCO3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-8(7-13)4-5-10-16-17-11(9-3-2-6-18-9)14-15-12(17)19-10/h8-9H,2-7,13H2,1H3
InChIKeyQHKXFIDLGFGOQI-UHFFFAOYSA-N
XLogP1.56
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114353794
2-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
CID 114353836
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114353751
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
2-methyl-2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114353951
[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
CID 114353937
3-(oxolan-2-yl)-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353853
[1-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353778
[2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353961
3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
CID 114356284
[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
CID 114353797
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355495

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The IUPAC name of 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine (CID 114353965) is 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.
What is the SMILES notation for 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The canonical SMILES for 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is CC(CN)CCc1nn2c(C3CCCO3)nnc2s1.
What is the InChIKey of 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The InChIKey is QHKXFIDLGFGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8(7-13)4-5-10-16-17-11(9-3-2-6-18-9)14-15-12(17)19-10/h8-9H,2-7,13H2,1H3.
What are the key properties of 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine has a molecular weight of 281.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is sourced from PubChem (CID 114353965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).