4-amino-2,1,3-benzothiadiazole-7-carbonitrile

C7H4N4S — CID 23395159

IUPAC4-amino-2,1,3-benzothiadiazole-7-carbonitrile
SMILESN#Cc1ccc(N)c2nsnc12
InChIInChI=1S/C7H4N4S/c8-3-4-1-2-5(9)7-6(4)10-12-11-7/h1-2H,9H2
InChIKeyZDUVZZXETOSKLX-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.15
Rot. Bonds

About 4-amino-2,1,3-benzothiadiazole-7-carbonitrile

4-amino-2,1,3-benzothiadiazole-7-carbonitrile (PubChem CID 23395159) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 4-amino-2,1,3-benzothiadiazole-7-carbonitrile.

Molecular Properties

Compound Name4-amino-2,1,3-benzothiadiazole-7-carbonitrile
PubChem CID23395159
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name4-amino-2,1,3-benzothiadiazole-7-carbonitrile
SMILESN#Cc1ccc(N)c2nsnc12
InChIInChI=1S/C7H4N4S/c8-3-4-1-2-5(9)7-6(4)10-12-11-7/h1-2H,9H2
InChIKeyZDUVZZXETOSKLX-UHFFFAOYSA-N
XLogP1.15
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,1,3-benzothiadiazole-7-carbonitrile?
The IUPAC name of 4-amino-2,1,3-benzothiadiazole-7-carbonitrile (CID 23395159) is 4-amino-2,1,3-benzothiadiazole-7-carbonitrile.
What is the SMILES notation for 4-amino-2,1,3-benzothiadiazole-7-carbonitrile?
The canonical SMILES for 4-amino-2,1,3-benzothiadiazole-7-carbonitrile is N#Cc1ccc(N)c2nsnc12.
What is the InChIKey of 4-amino-2,1,3-benzothiadiazole-7-carbonitrile?
The InChIKey is ZDUVZZXETOSKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c8-3-4-1-2-5(9)7-6(4)10-12-11-7/h1-2H,9H2.
What are the key properties of 4-amino-2,1,3-benzothiadiazole-7-carbonitrile?
4-amino-2,1,3-benzothiadiazole-7-carbonitrile has a molecular weight of 176.20 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,1,3-benzothiadiazole-7-carbonitrile is sourced from PubChem (CID 23395159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).