1,2,5-thiadiazole-3-carboxylate

C3HN2O2S- — CID 6984397

IUPAC1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1cnsn1
InChIInChI=1S/C3H2N2O2S/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)/p-1
InChIKeyGFTBMBHVZZFGCK-UHFFFAOYSA-M
MW129.12 g/mol
LogP-1.10
Rot. Bonds1

About 1,2,5-thiadiazole-3-carboxylate

1,2,5-thiadiazole-3-carboxylate (PubChem CID 6984397) has the molecular formula C3HN2O2S- and a molecular weight of 129.12 g/mol. Its IUPAC name is 1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name1,2,5-thiadiazole-3-carboxylate
PubChem CID6984397
Molecular FormulaC3HN2O2S-
Molecular Weight129.12 g/mol
Exact Mass128.98
IUPAC Name1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1cnsn1
InChIInChI=1S/C3H2N2O2S/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)/p-1
InChIKeyGFTBMBHVZZFGCK-UHFFFAOYSA-M
XLogP-1.10
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of 1,2,5-thiadiazole-3-carboxylate (CID 6984397) is 1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for 1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for 1,2,5-thiadiazole-3-carboxylate is O=C([O-])c1cnsn1.
What is the InChIKey of 1,2,5-thiadiazole-3-carboxylate?
The InChIKey is GFTBMBHVZZFGCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2N2O2S/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)/p-1.
What are the key properties of 1,2,5-thiadiazole-3-carboxylate?
1,2,5-thiadiazole-3-carboxylate has a molecular weight of 129.12 g/mol, XLogP of -1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 6984397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).