3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H9N5S2 — CID 663172

IUPAC3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1
InChIInChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
InChIKeySNWGXXRJYSNHPG-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.90
Rot. Bonds3

About 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663172) has the molecular formula C13H9N5S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663172
Molecular FormulaC13H9N5S2
Molecular Weight299.38 g/mol
Exact Mass299.03
IUPAC Name3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1
InChIInChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
InChIKeySNWGXXRJYSNHPG-UHFFFAOYSA-N
XLogP2.90
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663172) is 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1.
What is the InChIKey of 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SNWGXXRJYSNHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2.
What are the key properties of 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 299.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).