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

C14H16N6S — CID 114353255

IUPAC3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CN4CCNCC4)nn23)cc1
InChIInChI=1S/C14H16N6S/c1-2-4-11(5-3-1)13-16-17-14-20(13)18-12(21-14)10-19-8-6-15-7-9-19/h1-5,15H,6-10H2
InChIKeyLMHFDPYRSPLQQD-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.26
Rot. Bonds3

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

3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353255) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353255
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CN4CCNCC4)nn23)cc1
InChIInChI=1S/C14H16N6S/c1-2-4-11(5-3-1)13-16-17-14-20(13)18-12(21-14)10-19-8-6-15-7-9-19/h1-5,15H,6-10H2
InChIKeyLMHFDPYRSPLQQD-UHFFFAOYSA-N
XLogP1.26
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353255) is 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(CN4CCNCC4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LMHFDPYRSPLQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-2-4-11(5-3-1)13-16-17-14-20(13)18-12(21-14)10-19-8-6-15-7-9-19/h1-5,15H,6-10H2.
What are the key properties of 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 300.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).