7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C7H5ClN4O — CID 504232

IUPAC7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc(Cl)cc2[n+]([O-])n1
InChIInChI=1S/C7H5ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-3H,(H2,9,10,11)
InChIKeyOXILOAZZXVNKSG-UHFFFAOYSA-N
MW196.60 g/mol
LogP0.50
Rot. Bonds

About 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 504232) has the molecular formula C7H5ClN4O and a molecular weight of 196.60 g/mol. Its IUPAC name is 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID504232
Molecular FormulaC7H5ClN4O
Molecular Weight196.60 g/mol
Exact Mass196.02
IUPAC Name7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc(Cl)cc2[n+]([O-])n1
InChIInChI=1S/C7H5ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-3H,(H2,9,10,11)
InChIKeyOXILOAZZXVNKSG-UHFFFAOYSA-N
XLogP0.50
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 504232) is 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is Nc1nc2ccc(Cl)cc2[n+]([O-])n1.
What is the InChIKey of 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is OXILOAZZXVNKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-3H,(H2,9,10,11).
What are the key properties of 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 196.60 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 504232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).