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

C11H8ClN5O2S — CID 65475296

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H8ClN5O2S/c1-2-7-9(11(18)19)13-16-17(7)10-5(12)3-4-6-8(10)15-20-14-6/h3-4H,2H2,1H3,(H,18,19)
InChIKeyPFVRGGCEBABDRD-UHFFFAOYSA-N
MW309.74 g/mol
LogP2.19
Rot. Bonds3

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

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 65475296) has the molecular formula C11H8ClN5O2S and a molecular weight of 309.74 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
PubChem CID65475296
Molecular FormulaC11H8ClN5O2S
Molecular Weight309.74 g/mol
Exact Mass309.01
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H8ClN5O2S/c1-2-7-9(11(18)19)13-16-17(7)10-5(12)3-4-6-8(10)15-20-14-6/h3-4H,2H2,1H3,(H,18,19)
InChIKeyPFVRGGCEBABDRD-UHFFFAOYSA-N
XLogP2.19
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid (CID 65475296) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is PFVRGGCEBABDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O2S/c1-2-7-9(11(18)19)13-16-17(7)10-5(12)3-4-6-8(10)15-20-14-6/h3-4H,2H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 309.74 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 65475296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).