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

C11H7Cl2N5O2S — CID 65475101

IUPAC1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H7Cl2N5O2S/c1-2-6-8(11(19)20)14-17-18(6)10-5(13)3-4(12)7-9(10)16-21-15-7/h3H,2H2,1H3,(H,19,20)
InChIKeyTWMREPNHJRXXSO-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.84
Rot. Bonds3

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

1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 65475101) has the molecular formula C11H7Cl2N5O2S and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
PubChem CID65475101
Molecular FormulaC11H7Cl2N5O2S
Molecular Weight344.18 g/mol
Exact Mass342.97
IUPAC Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H7Cl2N5O2S/c1-2-6-8(11(19)20)14-17-18(6)10-5(13)3-4(12)7-9(10)16-21-15-7/h3H,2H2,1H3,(H,19,20)
InChIKeyTWMREPNHJRXXSO-UHFFFAOYSA-N
XLogP2.84
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.84
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)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid (CID 65475101) is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is TWMREPNHJRXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5O2S/c1-2-6-8(11(19)20)14-17-18(6)10-5(13)3-4(12)7-9(10)16-21-15-7/h3H,2H2,1H3,(H,19,20).
What are the key properties of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid?
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 2.84, 3 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)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 65475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).