6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H13N5S — CID 114352121

IUPAC6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C(C)C3CNC3)nn12
InChIInChI=1S/C9H13N5S/c1-5(7-3-10-4-7)8-13-14-6(2)11-12-9(14)15-8/h5,7,10H,3-4H2,1-2H3
InChIKeyMWFGIAWONBDWLW-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.82
Rot. Bonds2

About 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114352121) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114352121
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C(C)C3CNC3)nn12
InChIInChI=1S/C9H13N5S/c1-5(7-3-10-4-7)8-13-14-6(2)11-12-9(14)15-8/h5,7,10H,3-4H2,1-2H3
InChIKeyMWFGIAWONBDWLW-UHFFFAOYSA-N
XLogP0.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114352121) is 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(C(C)C3CNC3)nn12.
What is the InChIKey of 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MWFGIAWONBDWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-5(7-3-10-4-7)8-13-14-6(2)11-12-9(14)15-8/h5,7,10H,3-4H2,1-2H3.
What are the key properties of 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 223.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114352121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).