3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride

C12H16ClN3O4 — CID 45266179

IUPAC3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride
SMILESCCc1nn([O-])c2ccc(OCCCO)cc2[n+]1=O.Cl
InChIInChI=1S/C12H15N3O4.ClH/c1-2-12-13-15(18)10-5-4-9(19-7-3-6-16)8-11(10)14(12)17;/h4-5,8,16H,2-3,6-7H2,1H3;1H
InChIKeyMHXCQYKKZBGNLN-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.04
Rot. Bonds5

About 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride

3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride (PubChem CID 45266179) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride
PubChem CID45266179
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride
SMILESCCc1nn([O-])c2ccc(OCCCO)cc2[n+]1=O.Cl
InChIInChI=1S/C12H15N3O4.ClH/c1-2-12-13-15(18)10-5-4-9(19-7-3-6-16)8-11(10)14(12)17;/h4-5,8,16H,2-3,6-7H2,1H3;1H
InChIKeyMHXCQYKKZBGNLN-UHFFFAOYSA-N
XLogP1.04
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride?
The IUPAC name of 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride (CID 45266179) is 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride is CCc1nn([O-])c2ccc(OCCCO)cc2[n+]1=O.Cl.
What is the InChIKey of 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride?
The InChIKey is MHXCQYKKZBGNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4.ClH/c1-2-12-13-15(18)10-5-4-9(19-7-3-6-16)8-11(10)14(12)17;/h4-5,8,16H,2-3,6-7H2,1H3;1H.
What are the key properties of 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride?
3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride is sourced from PubChem (CID 45266179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).