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

C12H19N5OS — CID 114354868

IUPAC2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCCC(CN)c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-2-8(7-13)11-16-17-10(14-15-12(17)19-11)9-3-5-18-6-4-9/h8-9H,2-7,13H2,1H3
InChIKeyKHMONWQKKGFOQH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.53
Rot. Bonds4

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

2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine (PubChem CID 114354868) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.

Molecular Properties

Compound Name2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
PubChem CID114354868
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
SMILESCCC(CN)c1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C12H19N5OS/c1-2-8(7-13)11-16-17-10(14-15-12(17)19-11)9-3-5-18-6-4-9/h8-9H,2-7,13H2,1H3
InChIKeyKHMONWQKKGFOQH-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354437
6-(diethoxymethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356300
1-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114354845
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylpentan-1-amine
CID 114355828
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
N-methyl-1-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114354902
2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-2-amine
CID 114354826
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114353751
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354358
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
CID 114356341
1-amino-2-methyl-3-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-ol
CID 114354886
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The IUPAC name of 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine (CID 114354868) is 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The canonical SMILES for 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is CCC(CN)c1nn2c(C3CCOCC3)nnc2s1.
What is the InChIKey of 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
The InChIKey is KHMONWQKKGFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-2-8(7-13)11-16-17-10(14-15-12(17)19-11)9-3-5-18-6-4-9/h8-9H,2-7,13H2,1H3.
What are the key properties of 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine?
2-[3-(oxan-4-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 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine is sourced from PubChem (CID 114354868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).