azanium 4H-benzotriazole-5-sulfonate

C6H8N4O3S — CID 87932721

IUPACazanium 4H-benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])C1=CC=C2N=NN=C2C1.[NH4+]
InChIInChI=1S/C6H5N3O3S.H3N/c10-13(11,12)4-1-2-5-6(3-4)8-9-7-5;/h1-2H,3H2,(H,10,11,12);1H3
InChIKeyBJTGEAVOKRMOOK-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.90
Rot. Bonds1

About azanium 4H-benzotriazole-5-sulfonate

azanium 4H-benzotriazole-5-sulfonate (PubChem CID 87932721) has the molecular formula C6H8N4O3S and a molecular weight of 216.22 g/mol. Its IUPAC name is azanium 4H-benzotriazole-5-sulfonate.

Molecular Properties

Compound Nameazanium 4H-benzotriazole-5-sulfonate
PubChem CID87932721
Molecular FormulaC6H8N4O3S
Molecular Weight216.22 g/mol
Exact Mass216.03
IUPAC Nameazanium 4H-benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])C1=CC=C2N=NN=C2C1.[NH4+]
InChIInChI=1S/C6H5N3O3S.H3N/c10-13(11,12)4-1-2-5-6(3-4)8-9-7-5;/h1-2H,3H2,(H,10,11,12);1H3
InChIKeyBJTGEAVOKRMOOK-UHFFFAOYSA-N
XLogP0.90
TPSA130.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4H-benzotriazole-5-carboxylate
CID 86307446
4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
CID 163563017
silver 5-methylbenzotriazole-5-sulfonate
CID 88597525
octaazanium;tetrasulfate
CID 86742620
azanium sulfate
CID 21225610
azanium;lithium;sulfate
CID 139045804
4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
CID 122541980
1,3,5-triazine-2,4,6-trisulfonate
CID 158016627
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate
CID 101243428
barium(2+);bis(pyridine-2-sulfonate)
CID 154925532
sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
CID 172838674

Frequently Asked Questions

What is the IUPAC name of azanium 4H-benzotriazole-5-sulfonate?
The IUPAC name of azanium 4H-benzotriazole-5-sulfonate (CID 87932721) is azanium 4H-benzotriazole-5-sulfonate.
What is the SMILES notation for azanium 4H-benzotriazole-5-sulfonate?
The canonical SMILES for azanium 4H-benzotriazole-5-sulfonate is O=S(=O)([O-])C1=CC=C2N=NN=C2C1.[NH4+].
What is the InChIKey of azanium 4H-benzotriazole-5-sulfonate?
The InChIKey is BJTGEAVOKRMOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3S.H3N/c10-13(11,12)4-1-2-5-6(3-4)8-9-7-5;/h1-2H,3H2,(H,10,11,12);1H3.
What are the key properties of azanium 4H-benzotriazole-5-sulfonate?
azanium 4H-benzotriazole-5-sulfonate has a molecular weight of 216.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4H-benzotriazole-5-sulfonate is sourced from PubChem (CID 87932721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).