azanium 1-oxidobenzotriazole

C6H8N4O — CID 23118068

IUPACazanium 1-oxidobenzotriazole
SMILES[NH4+].[O-]n1nnc2ccccc21
InChIInChI=1S/C6H4N3O.H3N/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4H;1H3/q-1;/p+1
InChIKeyBGEKYIRIBRYUJG-UHFFFAOYSA-O
MW152.16 g/mol
LogP1.15
Rot. Bonds

About azanium 1-oxidobenzotriazole

azanium 1-oxidobenzotriazole (PubChem CID 23118068) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is azanium 1-oxidobenzotriazole.

Molecular Properties

Compound Nameazanium 1-oxidobenzotriazole
PubChem CID23118068
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC Nameazanium 1-oxidobenzotriazole
SMILES[NH4+].[O-]n1nnc2ccccc21
InChIInChI=1S/C6H4N3O.H3N/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4H;1H3/q-1;/p+1
InChIKeyBGEKYIRIBRYUJG-UHFFFAOYSA-O
XLogP1.15
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(benzotriazol-1-yl)borane
CID 101187740
argon;1-hydroxybenzotriazole
CID 87516361
CID 68739763
CID 68739763
1-phenylselanylbenzotriazole
CID 15266979
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
1-(aziridin-1-yl)benzotriazole
CID 137470324
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
1-nitrobenzotriazole;silver
CID 88789860
benzotriazole-1-carbonitrile
CID 854385
methane;1-methoxybenzotriazole
CID 161160564
1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
CID 105067552
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271

Frequently Asked Questions

What is the IUPAC name of azanium 1-oxidobenzotriazole?
The IUPAC name of azanium 1-oxidobenzotriazole (CID 23118068) is azanium 1-oxidobenzotriazole.
What is the SMILES notation for azanium 1-oxidobenzotriazole?
The canonical SMILES for azanium 1-oxidobenzotriazole is [NH4+].[O-]n1nnc2ccccc21.
What is the InChIKey of azanium 1-oxidobenzotriazole?
The InChIKey is BGEKYIRIBRYUJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4N3O.H3N/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4H;1H3/q-1;/p+1.
What are the key properties of azanium 1-oxidobenzotriazole?
azanium 1-oxidobenzotriazole has a molecular weight of 152.16 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-oxidobenzotriazole is sourced from PubChem (CID 23118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).