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

C11H14N8OS — CID 114353937

IUPAC[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nn3c(C4CCCO4)nnc3s2)nn1
InChIInChI=1S/C11H14N8OS/c12-4-7-5-18(17-13-7)6-9-16-19-10(8-2-1-3-20-8)14-15-11(19)21-9/h5,8H,1-4,6,12H2
InChIKeyHEUFWAXYWNRHKT-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.14
Rot. Bonds4

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

[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine (PubChem CID 114353937) has the molecular formula C11H14N8OS and a molecular weight of 306.36 g/mol. Its IUPAC name is [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
PubChem CID114353937
Molecular FormulaC11H14N8OS
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nn3c(C4CCCO4)nnc3s2)nn1
InChIInChI=1S/C11H14N8OS/c12-4-7-5-18(17-13-7)6-9-16-19-10(8-2-1-3-20-8)14-15-11(19)21-9/h5,8H,1-4,6,12H2
InChIKeyHEUFWAXYWNRHKT-UHFFFAOYSA-N
XLogP0.14
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
3-(oxolan-2-yl)-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353853
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
2-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
CID 114353836
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
[2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353961
[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
CID 114353797
[4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-pyridinyl]methanamine
CID 114353905
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]cyclopentyl]methanamine
CID 114353778
3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
CID 114356284
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114353751

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [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) is [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nn3c(C4CCCO4)nnc3s2)nn1.
What is the InChIKey of [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is HEUFWAXYWNRHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8OS/c12-4-7-5-18(17-13-7)6-9-16-19-10(8-2-1-3-20-8)14-15-11(19)21-9/h5,8H,1-4,6,12H2.
What are the key properties of [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 306.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 114353937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).