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

C9H4ClN5O2S — CID 65473189

IUPAC3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H4ClN5O2S/c10-4-1-2-5-7(13-18-12-5)8(4)15-6(9(16)17)3-11-14-15/h1-3H,(H,16,17)
InChIKeyYWVROZSPYZNERJ-UHFFFAOYSA-N
MW281.68 g/mol
LogP1.62
Rot. Bonds2

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

3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid (PubChem CID 65473189) has the molecular formula C9H4ClN5O2S and a molecular weight of 281.68 g/mol. Its IUPAC name is 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
PubChem CID65473189
Molecular FormulaC9H4ClN5O2S
Molecular Weight281.68 g/mol
Exact Mass280.98
IUPAC Name3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H4ClN5O2S/c10-4-1-2-5-7(13-18-12-5)8(4)15-6(9(16)17)3-11-14-15/h1-3H,(H,16,17)
InChIKeyYWVROZSPYZNERJ-UHFFFAOYSA-N
XLogP1.62
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid (CID 65473189) is 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is YWVROZSPYZNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN5O2S/c10-4-1-2-5-7(13-18-12-5)8(4)15-6(9(16)17)3-11-14-15/h1-3H,(H,16,17).
What are the key properties of 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid?
3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 281.68 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 65473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).