3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H9N5S2 — CID 3242602

IUPAC3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1cncc(-c2nnc3n2N=C(c2cccs2)CS3)c1
InChIInChI=1S/C13H9N5S2/c1-3-9(7-14-5-1)12-15-16-13-18(12)17-10(8-20-13)11-4-2-6-19-11/h1-7H,8H2
InChIKeyJYNACUMZPKWVPV-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.76
Rot. Bonds2

About 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3242602) has the molecular formula C13H9N5S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3242602
Molecular FormulaC13H9N5S2
Molecular Weight299.38 g/mol
Exact Mass299.03
IUPAC Name3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1cncc(-c2nnc3n2N=C(c2cccs2)CS3)c1
InChIInChI=1S/C13H9N5S2/c1-3-9(7-14-5-1)12-15-16-13-18(12)17-10(8-20-13)11-4-2-6-19-11/h1-7H,8H2
InChIKeyJYNACUMZPKWVPV-UHFFFAOYSA-N
XLogP2.76
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3242602) is 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1cncc(-c2nnc3n2N=C(c2cccs2)CS3)c1.
What is the InChIKey of 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JYNACUMZPKWVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S2/c1-3-9(7-14-5-1)12-15-16-13-18(12)17-10(8-20-13)11-4-2-6-19-11/h1-7H,8H2.
What are the key properties of 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 299.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3242602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).