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

C12H10N4O2S — CID 7150566

IUPAC5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
SMILESCc1nc2ccc(-n3nnc(C(=O)O)c3C)cc2s1
InChIInChI=1S/C12H10N4O2S/c1-6-11(12(17)18)14-15-16(6)8-3-4-9-10(5-8)19-7(2)13-9/h3-5H,1-2H3,(H,17,18)
InChIKeyPIFSYCYNBUFGIU-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.19
Rot. Bonds2

About 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid

5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid (PubChem CID 7150566) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
PubChem CID7150566
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid
SMILESCc1nc2ccc(-n3nnc(C(=O)O)c3C)cc2s1
InChIInChI=1S/C12H10N4O2S/c1-6-11(12(17)18)14-15-16(6)8-3-4-9-10(5-8)19-7(2)13-9/h3-5H,1-2H3,(H,17,18)
InChIKeyPIFSYCYNBUFGIU-UHFFFAOYSA-N
XLogP2.19
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid (CID 7150566) is 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid is Cc1nc2ccc(-n3nnc(C(=O)O)c3C)cc2s1.
What is the InChIKey of 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
The InChIKey is PIFSYCYNBUFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-6-11(12(17)18)14-15-16(6)8-3-4-9-10(5-8)19-7(2)13-9/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid?
5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 7150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).