1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate

C4H4N2O5S — CID 21216192

IUPAC1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1nsnc1C(=O)O
InChIInChI=1S/C4H2N2O4S.H2O/c7-3(8)1-2(4(9)10)6-11-5-1;/h(H,7,8)(H,9,10);1H2
InChIKeyNTLVEKIRADLQFP-UHFFFAOYSA-N
MW192.15 g/mol
LogP-0.89
Rot. Bonds2

About 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate

1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate (PubChem CID 21216192) has the molecular formula C4H4N2O5S and a molecular weight of 192.15 g/mol. Its IUPAC name is 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate
PubChem CID21216192
Molecular FormulaC4H4N2O5S
Molecular Weight192.15 g/mol
Exact Mass191.98
IUPAC Name1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1nsnc1C(=O)O
InChIInChI=1S/C4H2N2O4S.H2O/c7-3(8)1-2(4(9)10)6-11-5-1;/h(H,7,8)(H,9,10);1H2
InChIKeyNTLVEKIRADLQFP-UHFFFAOYSA-N
XLogP-0.89
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3-Triazole-4,5-dicarboxylic acid
CID 256341
1,2,5-Thiadiazole-3,4-dicarboxylic acid
CID 270016
Potassium 4-carboxy-1,2,5-thiadiazole-3-carboxylate hydrate
CID 23664354
1-Methoxytriazole-4,5-dicarboxylic acid
CID 70684676
1,2,5-Oxadiazole-3,4-dicarboxylic acid
CID 1419097
Dimethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 11138142
5-carboxy-2H-triazole-4-carboxylate;rubidium(1+)
CID 168341281
5-carboxy-2H-triazole-4-carboxylate
CID 6414495
4-Methyl-1,2,5-thiadiazole-3-carboxylic acid
CID 13451743
1-Hydroxytriazole-4,5-dicarboxylic acid
CID 21698638
2-Methyltriazole-4,5-dicarboxylic acid
CID 67309584
1-Iodotriazole-4,5-dicarboxylic acid
CID 67963542

Frequently Asked Questions

What is the IUPAC name of 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate?
The IUPAC name of 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate (CID 21216192) is 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate.
What is the SMILES notation for 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate?
The canonical SMILES for 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate is O.O=C(O)c1nsnc1C(=O)O.
What is the InChIKey of 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate?
The InChIKey is NTLVEKIRADLQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O4S.H2O/c7-3(8)1-2(4(9)10)6-11-5-1;/h(H,7,8)(H,9,10);1H2.
What are the key properties of 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate?
1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate has a molecular weight of 192.15 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate is sourced from PubChem (CID 21216192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).