1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid

C11H8N4O2S — CID 12949080

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
SMILESCc1nc2ccc(-n3cc(C(=O)O)nn3)cc2s1
InChIInChI=1S/C11H8N4O2S/c1-6-12-8-3-2-7(4-10(8)18-6)15-5-9(11(16)17)13-14-15/h2-5H,1H3,(H,16,17)
InChIKeyPXRYFCUMHYJEPH-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.88
Rot. Bonds2

About 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid

1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid (PubChem CID 12949080) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
PubChem CID12949080
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
SMILESCc1nc2ccc(-n3cc(C(=O)O)nn3)cc2s1
InChIInChI=1S/C11H8N4O2S/c1-6-12-8-3-2-7(4-10(8)18-6)15-5-9(11(16)17)13-14-15/h2-5H,1H3,(H,16,17)
InChIKeyPXRYFCUMHYJEPH-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid (CID 12949080) is 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid is Cc1nc2ccc(-n3cc(C(=O)O)nn3)cc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The InChIKey is PXRYFCUMHYJEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-6-12-8-3-2-7(4-10(8)18-6)15-5-9(11(16)17)13-14-15/h2-5H,1H3,(H,16,17).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid has a molecular weight of 260.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 12949080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).