2H-benzotriazol-4-ylmercury

C6H4HgN3 — CID 70502598

IUPAC2H-benzotriazol-4-ylmercury
SMILES[Hg]c1cccc2n[nH]nc12
InChIInChI=1S/C6H4N3.Hg/c1-2-4-6-5(3-1)7-9-8-6;/h1-3H,(H,7,8,9);
InChIKeyOFNSWNFQMGFYLI-UHFFFAOYSA-N
MW318.71 g/mol
LogP0.13
Rot. Bonds

About 2H-benzotriazol-4-ylmercury

2H-benzotriazol-4-ylmercury (PubChem CID 70502598) has the molecular formula C6H4HgN3 and a molecular weight of 318.71 g/mol. Its IUPAC name is 2H-benzotriazol-4-ylmercury.

Molecular Properties

Compound Name2H-benzotriazol-4-ylmercury
PubChem CID70502598
Molecular FormulaC6H4HgN3
Molecular Weight318.71 g/mol
Exact Mass320.01
IUPAC Name2H-benzotriazol-4-ylmercury
SMILES[Hg]c1cccc2n[nH]nc12
InChIInChI=1S/C6H4N3.Hg/c1-2-4-6-5(3-1)7-9-8-6;/h1-3H,(H,7,8,9);
InChIKeyOFNSWNFQMGFYLI-UHFFFAOYSA-N
XLogP0.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.13
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-benzotriazol-4-ylmercury?
The IUPAC name of 2H-benzotriazol-4-ylmercury (CID 70502598) is 2H-benzotriazol-4-ylmercury.
What is the SMILES notation for 2H-benzotriazol-4-ylmercury?
The canonical SMILES for 2H-benzotriazol-4-ylmercury is [Hg]c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ylmercury?
The InChIKey is OFNSWNFQMGFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N3.Hg/c1-2-4-6-5(3-1)7-9-8-6;/h1-3H,(H,7,8,9);.
What are the key properties of 2H-benzotriazol-4-ylmercury?
2H-benzotriazol-4-ylmercury has a molecular weight of 318.71 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ylmercury is sourced from PubChem (CID 70502598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).