1H-imidazol-1-ium;sulfuryl dichloride;azide

C3H5Cl2N5O2S — CID 175026266

IUPAC1H-imidazol-1-ium;sulfuryl dichloride;azide
SMILESC1=C[NH2+]C=N1.O=S(=O)(Cl)Cl.[N-]=[N+]=[N-]
InChIInChI=1S/C3H4N2.Cl2O2S.N3/c1-2-5-3-4-1;1-5(2,3)4;1-3-2/h1-3H,(H,4,5);;/q;;-1/p+1
InChIKeyYZRXGHCXOCSDFL-UHFFFAOYSA-O
MW246.08 g/mol
LogP0.64
Rot. Bonds

About 1H-imidazol-1-ium;sulfuryl dichloride;azide

1H-imidazol-1-ium;sulfuryl dichloride;azide (PubChem CID 175026266) has the molecular formula C3H5Cl2N5O2S and a molecular weight of 246.08 g/mol. Its IUPAC name is 1H-imidazol-1-ium;sulfuryl dichloride;azide.

Molecular Properties

Compound Name1H-imidazol-1-ium;sulfuryl dichloride;azide
PubChem CID175026266
Molecular FormulaC3H5Cl2N5O2S
Molecular Weight246.08 g/mol
Exact Mass244.95
IUPAC Name1H-imidazol-1-ium;sulfuryl dichloride;azide
SMILESC1=C[NH2+]C=N1.O=S(=O)(Cl)Cl.[N-]=[N+]=[N-]
InChIInChI=1S/C3H4N2.Cl2O2S.N3/c1-2-5-3-4-1;1-5(2,3)4;1-3-2/h1-3H,(H,4,5);;/q;;-1/p+1
InChIKeyYZRXGHCXOCSDFL-UHFFFAOYSA-O
XLogP0.64
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-1-ium;sulfuryl dichloride;azide?
The IUPAC name of 1H-imidazol-1-ium;sulfuryl dichloride;azide (CID 175026266) is 1H-imidazol-1-ium;sulfuryl dichloride;azide.
What is the SMILES notation for 1H-imidazol-1-ium;sulfuryl dichloride;azide?
The canonical SMILES for 1H-imidazol-1-ium;sulfuryl dichloride;azide is C1=C[NH2+]C=N1.O=S(=O)(Cl)Cl.[N-]=[N+]=[N-].
What is the InChIKey of 1H-imidazol-1-ium;sulfuryl dichloride;azide?
The InChIKey is YZRXGHCXOCSDFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N2.Cl2O2S.N3/c1-2-5-3-4-1;1-5(2,3)4;1-3-2/h1-3H,(H,4,5);;/q;;-1/p+1.
What are the key properties of 1H-imidazol-1-ium;sulfuryl dichloride;azide?
1H-imidazol-1-ium;sulfuryl dichloride;azide has a molecular weight of 246.08 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-1-ium;sulfuryl dichloride;azide is sourced from PubChem (CID 175026266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).