1H-imidazole;sulfuric acid;pentahydrate

C3H16N2O9S — CID 174567673

IUPAC1H-imidazole;sulfuric acid;pentahydrate
SMILESO.O.O.O.O.O=S(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H2O4S.5H2O/c1-2-5-3-4-1;1-5(2,3)4;;;;;/h1-3H,(H,4,5);(H2,1,2,3,4);5*1H2
InChIKeyNHHPTIXOMYQDFE-UHFFFAOYSA-N
MW256.23 g/mol
LogP-4.37
Rot. Bonds

About 1H-imidazole;sulfuric acid;pentahydrate

1H-imidazole;sulfuric acid;pentahydrate (PubChem CID 174567673) has the molecular formula C3H16N2O9S and a molecular weight of 256.23 g/mol. Its IUPAC name is 1H-imidazole;sulfuric acid;pentahydrate.

Molecular Properties

Compound Name1H-imidazole;sulfuric acid;pentahydrate
PubChem CID174567673
Molecular FormulaC3H16N2O9S
Molecular Weight256.23 g/mol
Exact Mass256.06
IUPAC Name1H-imidazole;sulfuric acid;pentahydrate
SMILESO.O.O.O.O.O=S(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H2O4S.5H2O/c1-2-5-3-4-1;1-5(2,3)4;;;;;/h1-3H,(H,4,5);(H2,1,2,3,4);5*1H2
InChIKeyNHHPTIXOMYQDFE-UHFFFAOYSA-N
XLogP-4.37
TPSA260.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-4.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;sulfuric acid;pentahydrate?
The IUPAC name of 1H-imidazole;sulfuric acid;pentahydrate (CID 174567673) is 1H-imidazole;sulfuric acid;pentahydrate.
What is the SMILES notation for 1H-imidazole;sulfuric acid;pentahydrate?
The canonical SMILES for 1H-imidazole;sulfuric acid;pentahydrate is O.O.O.O.O.O=S(=O)(O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;sulfuric acid;pentahydrate?
The InChIKey is NHHPTIXOMYQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.H2O4S.5H2O/c1-2-5-3-4-1;1-5(2,3)4;;;;;/h1-3H,(H,4,5);(H2,1,2,3,4);5*1H2.
What are the key properties of 1H-imidazole;sulfuric acid;pentahydrate?
1H-imidazole;sulfuric acid;pentahydrate has a molecular weight of 256.23 g/mol, XLogP of -4.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;sulfuric acid;pentahydrate is sourced from PubChem (CID 174567673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).