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

C10H6ClN5O2S — CID 65475681

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H6ClN5O2S/c1-4-7(10(17)18)12-15-16(4)9-5(11)2-3-6-8(9)14-19-13-6/h2-3H,1H3,(H,17,18)
InChIKeyUBPLCERKCWKIHZ-UHFFFAOYSA-N
MW295.71 g/mol
LogP1.93
Rot. Bonds2

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

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 65475681) has the molecular formula C10H6ClN5O2S and a molecular weight of 295.71 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID65475681
Molecular FormulaC10H6ClN5O2S
Molecular Weight295.71 g/mol
Exact Mass294.99
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H6ClN5O2S/c1-4-7(10(17)18)12-15-16(4)9-5(11)2-3-6-8(9)14-19-13-6/h2-3H,1H3,(H,17,18)
InChIKeyUBPLCERKCWKIHZ-UHFFFAOYSA-N
XLogP1.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 51.93
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-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid (CID 65475681) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is UBPLCERKCWKIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5O2S/c1-4-7(10(17)18)12-15-16(4)9-5(11)2-3-6-8(9)14-19-13-6/h2-3H,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 295.71 g/mol, XLogP of 1.93, 2 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-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 65475681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).