1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine

C12H14N6OS2 — CID 114354991

IUPAC1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(N)c1nc(-c2nn3c(C4CCOC4)nnc3s2)cs1
InChIInChI=1S/C12H14N6OS2/c1-6(13)10-14-8(5-20-10)11-17-18-9(7-2-3-19-4-7)15-16-12(18)21-11/h5-7H,2-4,13H2,1H3
InChIKeyNZARDSXIEGVSFG-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.83
Rot. Bonds3

About 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine

1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 114354991) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine
PubChem CID114354991
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(N)c1nc(-c2nn3c(C4CCOC4)nnc3s2)cs1
InChIInChI=1S/C12H14N6OS2/c1-6(13)10-14-8(5-20-10)11-17-18-9(7-2-3-19-4-7)15-16-12(18)21-11/h5-7H,2-4,13H2,1H3
InChIKeyNZARDSXIEGVSFG-UHFFFAOYSA-N
XLogP1.83
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine with MolForge

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Related Compounds

4-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-amine
CID 114354824
1-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]ethanamine
CID 104749797
1-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-amine
CID 114354921
5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine
CID 114354942
5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-pyrazol-3-amine
CID 114354956
[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-thiophen-2-ylmethanamine
CID 114354995
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
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355882
1-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
CID 114355038
4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355000
2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-2-amine
CID 114355066
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
CID 114352633

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine (CID 114354991) is 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine is CC(N)c1nc(-c2nn3c(C4CCOC4)nnc3s2)cs1.
What is the InChIKey of 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is NZARDSXIEGVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-6(13)10-14-8(5-20-10)11-17-18-9(7-2-3-19-4-7)15-16-12(18)21-11/h5-7H,2-4,13H2,1H3.
What are the key properties of 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine?
1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 322.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 114354991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).