1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid

C9H3Cl2N5O2S — CID 65475294

IUPAC1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C9H3Cl2N5O2S/c10-3-1-4(11)8(7-6(3)13-19-14-7)16-2-5(9(17)18)12-15-16/h1-2H,(H,17,18)
InChIKeyVGMHQQGHBNSILV-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.28
Rot. Bonds2

About 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid

1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid (PubChem CID 65475294) has the molecular formula C9H3Cl2N5O2S and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
PubChem CID65475294
Molecular FormulaC9H3Cl2N5O2S
Molecular Weight316.13 g/mol
Exact Mass314.94
IUPAC Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C9H3Cl2N5O2S/c10-3-1-4(11)8(7-6(3)13-19-14-7)16-2-5(9(17)18)12-15-16/h1-2H,(H,17,18)
InChIKeyVGMHQQGHBNSILV-UHFFFAOYSA-N
XLogP2.28
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid (CID 65475294) is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1.
What is the InChIKey of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is VGMHQQGHBNSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2N5O2S/c10-3-1-4(11)8(7-6(3)13-19-14-7)16-2-5(9(17)18)12-15-16/h1-2H,(H,17,18).
What are the key properties of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 65475294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).