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

C6H4N4O2S — CID 82399850

IUPAC2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-n2cnnc2)s1
InChIInChI=1S/C6H4N4O2S/c11-5(12)4-1-7-6(13-4)10-2-8-9-3-10/h1-3H,(H,11,12)
InChIKeyOFWJIVBJIHDHOC-UHFFFAOYSA-N
MW196.19 g/mol
LogP0.42
Rot. Bonds2

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

2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82399850) has the molecular formula C6H4N4O2S and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID82399850
Molecular FormulaC6H4N4O2S
Molecular Weight196.19 g/mol
Exact Mass196.01
IUPAC Name2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-n2cnnc2)s1
InChIInChI=1S/C6H4N4O2S/c11-5(12)4-1-7-6(13-4)10-2-8-9-3-10/h1-3H,(H,11,12)
InChIKeyOFWJIVBJIHDHOC-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 82399850) is 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(-n2cnnc2)s1.
What is the InChIKey of 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OFWJIVBJIHDHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S/c11-5(12)4-1-7-6(13-4)10-2-8-9-3-10/h1-3H,(H,11,12).
What are the key properties of 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid?
2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 196.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82399850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).