2H-benzotriazole;iron

C6H5FeN3 — CID 67992309

IUPAC2H-benzotriazole;iron
SMILES[Fe].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.Fe/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);
InChIKeyUDVCQFNQOYQWMG-UHFFFAOYSA-N
MW174.97 g/mol
LogP0.96
Rot. Bonds

About 2H-benzotriazole;iron

2H-benzotriazole;iron (PubChem CID 67992309) has the molecular formula C6H5FeN3 and a molecular weight of 174.97 g/mol. Its IUPAC name is 2H-benzotriazole;iron.

Molecular Properties

Compound Name2H-benzotriazole;iron
PubChem CID67992309
Molecular FormulaC6H5FeN3
Molecular Weight174.97 g/mol
Exact Mass174.98
IUPAC Name2H-benzotriazole;iron
SMILES[Fe].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.Fe/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);
InChIKeyUDVCQFNQOYQWMG-UHFFFAOYSA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.97
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;iron?
The IUPAC name of 2H-benzotriazole;iron (CID 67992309) is 2H-benzotriazole;iron.
What is the SMILES notation for 2H-benzotriazole;iron?
The canonical SMILES for 2H-benzotriazole;iron is [Fe].c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;iron?
The InChIKey is UDVCQFNQOYQWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.Fe/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);.
What are the key properties of 2H-benzotriazole;iron?
2H-benzotriazole;iron has a molecular weight of 174.97 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;iron is sourced from PubChem (CID 67992309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).