3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H14N6S — CID 82476945

IUPAC3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(CN3CCNCC3)nn12
InChIInChI=1S/C9H14N6S/c1-7-11-12-9-15(7)13-8(16-9)6-14-4-2-10-3-5-14/h10H,2-6H2,1H3
InChIKeyHCOYHQKXPJOFDT-UHFFFAOYSA-N
MW238.32 g/mol
LogP-0.10
Rot. Bonds2

About 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 82476945) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID82476945
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(CN3CCNCC3)nn12
InChIInChI=1S/C9H14N6S/c1-7-11-12-9-15(7)13-8(16-9)6-14-4-2-10-3-5-14/h10H,2-6H2,1H3
InChIKeyHCOYHQKXPJOFDT-UHFFFAOYSA-N
XLogP-0.10
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 82476945) is 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(CN3CCNCC3)nn12.
What is the InChIKey of 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HCOYHQKXPJOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-7-11-12-9-15(7)13-8(16-9)6-14-4-2-10-3-5-14/h10H,2-6H2,1H3.
What are the key properties of 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 238.32 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 82476945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).