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

C12H10ClN5O2S — CID 65475488

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H10ClN5O2S/c1-2-3-8-10(12(19)20)14-17-18(8)11-6(13)4-5-7-9(11)16-21-15-7/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyLJMJELYFWRFDGT-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.58
Rot. Bonds4

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

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid (PubChem CID 65475488) has the molecular formula C12H10ClN5O2S and a molecular weight of 323.77 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
PubChem CID65475488
Molecular FormulaC12H10ClN5O2S
Molecular Weight323.77 g/mol
Exact Mass323.02
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H10ClN5O2S/c1-2-3-8-10(12(19)20)14-17-18(8)11-6(13)4-5-7-9(11)16-21-15-7/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyLJMJELYFWRFDGT-UHFFFAOYSA-N
XLogP2.58
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.58
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-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid (CID 65475488) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is LJMJELYFWRFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2S/c1-2-3-8-10(12(19)20)14-17-18(8)11-6(13)4-5-7-9(11)16-21-15-7/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 323.77 g/mol, XLogP of 2.58, 4 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-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 65475488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).