1,2,3-benzothiadiazole-4,5-dicarbonitrile

C8H2N4S — CID 156785024

IUPAC1,2,3-benzothiadiazole-4,5-dicarbonitrile
SMILESN#Cc1ccc2snnc2c1C#N
InChIInChI=1S/C8H2N4S/c9-3-5-1-2-7-8(6(5)4-10)11-12-13-7/h1-2H
InChIKeyNCPXEHBPQNIQMD-UHFFFAOYSA-N
MW186.20 g/mol
LogP1.43
Rot. Bonds

About 1,2,3-benzothiadiazole-4,5-dicarbonitrile

1,2,3-benzothiadiazole-4,5-dicarbonitrile (PubChem CID 156785024) has the molecular formula C8H2N4S and a molecular weight of 186.20 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-4,5-dicarbonitrile
PubChem CID156785024
Molecular FormulaC8H2N4S
Molecular Weight186.20 g/mol
Exact Mass186.00
IUPAC Name1,2,3-benzothiadiazole-4,5-dicarbonitrile
SMILESN#Cc1ccc2snnc2c1C#N
InChIInChI=1S/C8H2N4S/c9-3-5-1-2-7-8(6(5)4-10)11-12-13-7/h1-2H
InChIKeyNCPXEHBPQNIQMD-UHFFFAOYSA-N
XLogP1.43
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-4,5-dicarbonitrile?
The IUPAC name of 1,2,3-benzothiadiazole-4,5-dicarbonitrile (CID 156785024) is 1,2,3-benzothiadiazole-4,5-dicarbonitrile.
What is the SMILES notation for 1,2,3-benzothiadiazole-4,5-dicarbonitrile?
The canonical SMILES for 1,2,3-benzothiadiazole-4,5-dicarbonitrile is N#Cc1ccc2snnc2c1C#N.
What is the InChIKey of 1,2,3-benzothiadiazole-4,5-dicarbonitrile?
The InChIKey is NCPXEHBPQNIQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2N4S/c9-3-5-1-2-7-8(6(5)4-10)11-12-13-7/h1-2H.
What are the key properties of 1,2,3-benzothiadiazole-4,5-dicarbonitrile?
1,2,3-benzothiadiazole-4,5-dicarbonitrile has a molecular weight of 186.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-4,5-dicarbonitrile is sourced from PubChem (CID 156785024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).