1-iodotriazole-4,5-dicarboxylic acid

C4H2IN3O4 — CID 67963542

IUPAC1-iodotriazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(I)c1C(=O)O
InChIInChI=1S/C4H2IN3O4/c5-8-2(4(11)12)1(3(9)10)6-7-8/h(H,9,10)(H,11,12)
InChIKeyUAVYKFRLODIMKC-UHFFFAOYSA-N
MW282.98 g/mol
LogP-0.13
Rot. Bonds2

About 1-iodotriazole-4,5-dicarboxylic acid

1-iodotriazole-4,5-dicarboxylic acid (PubChem CID 67963542) has the molecular formula C4H2IN3O4 and a molecular weight of 282.98 g/mol. Its IUPAC name is 1-iodotriazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-iodotriazole-4,5-dicarboxylic acid
PubChem CID67963542
Molecular FormulaC4H2IN3O4
Molecular Weight282.98 g/mol
Exact Mass282.91
IUPAC Name1-iodotriazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(I)c1C(=O)O
InChIInChI=1S/C4H2IN3O4/c5-8-2(4(11)12)1(3(9)10)6-7-8/h(H,9,10)(H,11,12)
InChIKeyUAVYKFRLODIMKC-UHFFFAOYSA-N
XLogP-0.13
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.98
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodotriazole-4,5-dicarboxylic acid?
The IUPAC name of 1-iodotriazole-4,5-dicarboxylic acid (CID 67963542) is 1-iodotriazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-iodotriazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-iodotriazole-4,5-dicarboxylic acid is O=C(O)c1nnn(I)c1C(=O)O.
What is the InChIKey of 1-iodotriazole-4,5-dicarboxylic acid?
The InChIKey is UAVYKFRLODIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2IN3O4/c5-8-2(4(11)12)1(3(9)10)6-7-8/h(H,9,10)(H,11,12).
What are the key properties of 1-iodotriazole-4,5-dicarboxylic acid?
1-iodotriazole-4,5-dicarboxylic acid has a molecular weight of 282.98 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodotriazole-4,5-dicarboxylic acid is sourced from PubChem (CID 67963542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).