azanium 2H-triazol-4-yl sulfate

C2H6N4O4S — CID 141437240

IUPACazanium 2H-triazol-4-yl sulfate
SMILESO=S(=O)([O-])Oc1cn[nH]n1.[NH4+]
InChIInChI=1S/C2H3N3O4S.H3N/c6-10(7,8)9-2-1-3-5-4-2;/h1H,(H,3,4,5)(H,6,7,8);1H3
InChIKeyVQUMPZCZWRTGKD-UHFFFAOYSA-N
MW182.16 g/mol
LogP-0.98
Rot. Bonds2

About azanium 2H-triazol-4-yl sulfate

azanium 2H-triazol-4-yl sulfate (PubChem CID 141437240) has the molecular formula C2H6N4O4S and a molecular weight of 182.16 g/mol. Its IUPAC name is azanium 2H-triazol-4-yl sulfate.

Molecular Properties

Compound Nameazanium 2H-triazol-4-yl sulfate
PubChem CID141437240
Molecular FormulaC2H6N4O4S
Molecular Weight182.16 g/mol
Exact Mass182.01
IUPAC Nameazanium 2H-triazol-4-yl sulfate
SMILESO=S(=O)([O-])Oc1cn[nH]n1.[NH4+]
InChIInChI=1S/C2H3N3O4S.H3N/c6-10(7,8)9-2-1-3-5-4-2;/h1H,(H,3,4,5)(H,6,7,8);1H3
InChIKeyVQUMPZCZWRTGKD-UHFFFAOYSA-N
XLogP-0.98
TPSA144.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 azanium 2H-triazol-4-yl sulfate?
The IUPAC name of azanium 2H-triazol-4-yl sulfate (CID 141437240) is azanium 2H-triazol-4-yl sulfate.
What is the SMILES notation for azanium 2H-triazol-4-yl sulfate?
The canonical SMILES for azanium 2H-triazol-4-yl sulfate is O=S(=O)([O-])Oc1cn[nH]n1.[NH4+].
What is the InChIKey of azanium 2H-triazol-4-yl sulfate?
The InChIKey is VQUMPZCZWRTGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O4S.H3N/c6-10(7,8)9-2-1-3-5-4-2;/h1H,(H,3,4,5)(H,6,7,8);1H3.
What are the key properties of azanium 2H-triazol-4-yl sulfate?
azanium 2H-triazol-4-yl sulfate has a molecular weight of 182.16 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2H-triazol-4-yl sulfate is sourced from PubChem (CID 141437240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).