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

C12H17N5OS — CID 114355115

IUPAC1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine
SMILESNC1(Cc2nn3c(C4CCOC4)nnc3s2)CCC1
InChIInChI=1S/C12H17N5OS/c13-12(3-1-4-12)6-9-16-17-10(8-2-5-18-7-8)14-15-11(17)19-9/h8H,1-7,13H2
InChIKeyJLMDKKWHGQNCBM-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.11
Rot. Bonds3

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

1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine (PubChem CID 114355115) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine
PubChem CID114355115
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine
SMILESNC1(Cc2nn3c(C4CCOC4)nnc3s2)CCC1
InChIInChI=1S/C12H17N5OS/c13-12(3-1-4-12)6-9-16-17-10(8-2-5-18-7-8)14-15-11(17)19-9/h8H,1-7,13H2
InChIKeyJLMDKKWHGQNCBM-UHFFFAOYSA-N
XLogP1.11
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine (CID 114355115) is 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine is NC1(Cc2nn3c(C4CCOC4)nnc3s2)CCC1.
What is the InChIKey of 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine?
The InChIKey is JLMDKKWHGQNCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c13-12(3-1-4-12)6-9-16-17-10(8-2-5-18-7-8)14-15-11(17)19-9/h8H,1-7,13H2.
What are the key properties of 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine?
1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 114355115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).