4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid

C8H7ClN4O2S — CID 80692673

IUPAC4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C)n(-c2nc(Cl)c(C(=O)O)s2)n1
InChIInChI=1S/C8H7ClN4O2S/c1-3-10-4(2)13(12-3)8-11-6(9)5(16-8)7(14)15/h1-2H3,(H,14,15)
InChIKeyXSSZAKIHRBJYGN-UHFFFAOYSA-N
MW258.69 g/mol
LogP1.69
Rot. Bonds2

About 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80692673) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80692673
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C)n(-c2nc(Cl)c(C(=O)O)s2)n1
InChIInChI=1S/C8H7ClN4O2S/c1-3-10-4(2)13(12-3)8-11-6(9)5(16-8)7(14)15/h1-2H3,(H,14,15)
InChIKeyXSSZAKIHRBJYGN-UHFFFAOYSA-N
XLogP1.69
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid (CID 80692673) is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(C)n(-c2nc(Cl)c(C(=O)O)s2)n1.
What is the InChIKey of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XSSZAKIHRBJYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c1-3-10-4(2)13(12-3)8-11-6(9)5(16-8)7(14)15/h1-2H3,(H,14,15).
What are the key properties of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.69 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80692673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).