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

C10H5Cl2N5O2S — CID 65475295

IUPAC1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H5Cl2N5O2S/c1-3-6(10(18)19)13-16-17(3)9-5(12)2-4(11)7-8(9)15-20-14-7/h2H,1H3,(H,18,19)
InChIKeyCIVNTACMHDEXGA-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.59
Rot. Bonds2

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

1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 65475295) has the molecular formula C10H5Cl2N5O2S and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID65475295
Molecular FormulaC10H5Cl2N5O2S
Molecular Weight330.16 g/mol
Exact Mass328.95
IUPAC Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H5Cl2N5O2S/c1-3-6(10(18)19)13-16-17(3)9-5(12)2-4(11)7-8(9)15-20-14-7/h2H,1H3,(H,18,19)
InChIKeyCIVNTACMHDEXGA-UHFFFAOYSA-N
XLogP2.59
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.59
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-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid (CID 65475295) is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(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-methyltriazole-4-carboxylic acid?
The InChIKey is CIVNTACMHDEXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N5O2S/c1-3-6(10(18)19)13-16-17(3)9-5(12)2-4(11)7-8(9)15-20-14-7/h2H,1H3,(H,18,19).
What are the key properties of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid?
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 330.16 g/mol, XLogP of 2.59, 2 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-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 65475295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).