1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid

C₅H₃N₅O₂S — CID 130572757

About 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid

1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 130572757) has the molecular formula C₅H₃N₅O₂S and a molecular weight of 197.18 g/mol. Its IUPAC name is 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
• PubChem CID: 130572757
• Molecular Formula: C₅H₃N₅O₂S
• Molecular Weight: 197.18 g/mol
• Exact Mass: 197.00
• IUPAC Name: 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
• SMILES: O=C(O)c1ncn(-c2ncns2)n1
• InChI: InChI=1S/C5H3N5O2S/c11-4(12)3-7-2-10(9-3)5-6-1-8-13-5/h1-2H,(H,11,12)
• InChIKey: WQMZKIXXRRMWEK-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.18
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid?

The IUPAC name of 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid (CID 130572757) is 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid.

What is the SMILES notation for 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid?

The canonical SMILES for 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2ncns2)n1.

What is the InChIKey of 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid?

The InChIKey is WQMZKIXXRRMWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O2S/c11-4(12)3-7-2-10(9-3)5-6-1-8-13-5/h1-2H,(H,11,12).

What are the key properties of 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid?

1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 197.18 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 130572757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130572757 — identifiers, structure, computed properties (public domain)

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