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

C12H19N5OS — CID 114354933

IUPAC3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCC(C)C(CN)c1nn2c(C3CCOC3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-7(2)9(5-13)11-16-17-10(8-3-4-18-6-8)14-15-12(17)19-11/h7-9H,3-6,13H2,1-2H3
InChIKeyHUADWOJPIFWIAB-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.39
Rot. Bonds4

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

3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine (PubChem CID 114354933) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
PubChem CID114354933
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCC(C)C(CN)c1nn2c(C3CCOC3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-7(2)9(5-13)11-16-17-10(8-3-4-18-6-8)14-15-12(17)19-11/h7-9H,3-6,13H2,1-2H3
InChIKeyHUADWOJPIFWIAB-UHFFFAOYSA-N
XLogP1.39
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The IUPAC name of 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) is 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is CC(C)C(CN)c1nn2c(C3CCOC3)nnc2s1.
What is the InChIKey of 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The InChIKey is HUADWOJPIFWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-7(2)9(5-13)11-16-17-10(8-3-4-18-6-8)14-15-12(17)19-11/h7-9H,3-6,13H2,1-2H3.
What are the key properties of 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
3-methyl-2-[3-(oxolan-3-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 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is sourced from PubChem (CID 114354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).