iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium

C4H4FeN7O3+ — CID 89373185

IUPACiron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium
SMILESO=[N+](Oc1ncn[nH]1)Oc1ncn[nH]1.[Fe]
InChIInChI=1S/C4H4N7O3.Fe/c12-11(13-3-5-1-7-9-3)14-4-6-2-8-10-4;/h1-2H,(H,5,7,9)(H,6,8,10);/q+1;
InChIKeyUJSIERNVOOCVOM-UHFFFAOYSA-N
MW253.97 g/mol
LogP-1.01
Rot. Bonds4

About iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium

iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium (PubChem CID 89373185) has the molecular formula C4H4FeN7O3+ and a molecular weight of 253.97 g/mol. Its IUPAC name is iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium.

Molecular Properties

Compound Nameiron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium
PubChem CID89373185
Molecular FormulaC4H4FeN7O3+
Molecular Weight253.97 g/mol
Exact Mass253.97
IUPAC Nameiron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium
SMILESO=[N+](Oc1ncn[nH]1)Oc1ncn[nH]1.[Fe]
InChIInChI=1S/C4H4N7O3.Fe/c12-11(13-3-5-1-7-9-3)14-4-6-2-8-10-4;/h1-2H,(H,5,7,9)(H,6,8,10);/q+1;
InChIKeyUJSIERNVOOCVOM-UHFFFAOYSA-N
XLogP-1.01
TPSA121.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.97
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium?
The IUPAC name of iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium (CID 89373185) is iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium.
What is the SMILES notation for iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium?
The canonical SMILES for iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium is O=[N+](Oc1ncn[nH]1)Oc1ncn[nH]1.[Fe].
What is the InChIKey of iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium?
The InChIKey is UJSIERNVOOCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N7O3.Fe/c12-11(13-3-5-1-7-9-3)14-4-6-2-8-10-4;/h1-2H,(H,5,7,9)(H,6,8,10);/q+1;.
What are the key properties of iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium?
iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium has a molecular weight of 253.97 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron;oxo-bis(1H-1,2,4-triazol-5-yloxy)azanium is sourced from PubChem (CID 89373185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).