methyl sulfate;1H-1,2,4-triazol-1-ium

C3H7N3O4S — CID 159839027

IUPACmethyl sulfate;1H-1,2,4-triazol-1-ium
SMILESC1=NC=N[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C2H3N3.CH4O4S/c1-3-2-5-4-1;1-5-6(2,3)4/h1-2H,(H,3,4,5);1H3,(H,2,3,4)
InChIKeyNOLHLXSCABPLLG-UHFFFAOYSA-N
MW181.17 g/mol
LogP-2.37
Rot. Bonds1

About methyl sulfate;1H-1,2,4-triazol-1-ium

methyl sulfate;1H-1,2,4-triazol-1-ium (PubChem CID 159839027) has the molecular formula C3H7N3O4S and a molecular weight of 181.17 g/mol. Its IUPAC name is methyl sulfate;1H-1,2,4-triazol-1-ium.

Molecular Properties

Compound Namemethyl sulfate;1H-1,2,4-triazol-1-ium
PubChem CID159839027
Molecular FormulaC3H7N3O4S
Molecular Weight181.17 g/mol
Exact Mass181.02
IUPAC Namemethyl sulfate;1H-1,2,4-triazol-1-ium
SMILESC1=NC=N[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C2H3N3.CH4O4S/c1-3-2-5-4-1;1-5-6(2,3)4/h1-2H,(H,3,4,5);1H3,(H,2,3,4)
InChIKeyNOLHLXSCABPLLG-UHFFFAOYSA-N
XLogP-2.37
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;1H-1,2,4-triazol-1-ium?
The IUPAC name of methyl sulfate;1H-1,2,4-triazol-1-ium (CID 159839027) is methyl sulfate;1H-1,2,4-triazol-1-ium.
What is the SMILES notation for methyl sulfate;1H-1,2,4-triazol-1-ium?
The canonical SMILES for methyl sulfate;1H-1,2,4-triazol-1-ium is C1=NC=N[NH2+]1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;1H-1,2,4-triazol-1-ium?
The InChIKey is NOLHLXSCABPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3.CH4O4S/c1-3-2-5-4-1;1-5-6(2,3)4/h1-2H,(H,3,4,5);1H3,(H,2,3,4).
What are the key properties of methyl sulfate;1H-1,2,4-triazol-1-ium?
methyl sulfate;1H-1,2,4-triazol-1-ium has a molecular weight of 181.17 g/mol, XLogP of -2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;1H-1,2,4-triazol-1-ium is sourced from PubChem (CID 159839027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).