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

C5H3N5O2S — CID 130572757

IUPAC1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncns2)n1
InChIInChI=1S/C5H3N5O2S/c11-4(12)3-7-2-10(9-3)5-6-1-8-13-5/h1-2H,(H,11,12)
InChIKeyWQMZKIXXRRMWEK-UHFFFAOYSA-N
MW197.18 g/mol
LogP-0.18
Rot. Bonds2

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 Name1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID130572757
Molecular FormulaC5H3N5O2S
Molecular Weight197.18 g/mol
Exact Mass197.00
IUPAC Name1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncns2)n1
InChIInChI=1S/C5H3N5O2S/c11-4(12)3-7-2-10(9-3)5-6-1-8-13-5/h1-2H,(H,11,12)
InChIKeyWQMZKIXXRRMWEK-UHFFFAOYSA-N
XLogP-0.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).