1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane

C12H18N5O+ — CID 161461213

IUPAC1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane
SMILESC.CN1CC[N+](C)=C1On1nnc2ccccc21
InChIInChI=1S/C11H14N5O.CH4/c1-14-7-8-15(2)11(14)17-16-10-6-4-3-5-9(10)12-13-16;/h3-6H,7-8H2,1-2H3;1H4/q+1;
InChIKeyWBVJZLPBXZIOKW-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.44
Rot. Bonds1

About 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane

1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane (PubChem CID 161461213) has the molecular formula C12H18N5O+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane
PubChem CID161461213
Molecular FormulaC12H18N5O+
Molecular Weight248.31 g/mol
Exact Mass248.15
IUPAC Name1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane
SMILESC.CN1CC[N+](C)=C1On1nnc2ccccc21
InChIInChI=1S/C11H14N5O.CH4/c1-14-7-8-15(2)11(14)17-16-10-6-4-3-5-9(10)12-13-16;/h3-6H,7-8H2,1-2H3;1H4/q+1;
InChIKeyWBVJZLPBXZIOKW-UHFFFAOYSA-N
XLogP0.44
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole
CID 118194087
methane;1-methoxybenzotriazole
CID 161160564
1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole
CID 159182295
benzotriazol-1-yloxy(dipyrrolidin-1-yl)phosphane
CID 148781712
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
CID 130451226
CID 68739763
CID 68739763
1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
CID 159182294
1-(aziridin-1-yl)benzotriazole
CID 137470324
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
1-(oxiran-2-ylmethoxy)benzotriazole
CID 10797780
benzotriazol-1-yloxy-bis(dimethylamino)phosphanium
CID 19790982

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane?
The IUPAC name of 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane (CID 161461213) is 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane.
What is the SMILES notation for 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane?
The canonical SMILES for 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane is C.CN1CC[N+](C)=C1On1nnc2ccccc21.
What is the InChIKey of 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane?
The InChIKey is WBVJZLPBXZIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O.CH4/c1-14-7-8-15(2)11(14)17-16-10-6-4-3-5-9(10)12-13-16;/h3-6H,7-8H2,1-2H3;1H4/q+1;.
What are the key properties of 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane?
1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane has a molecular weight of 248.31 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane is sourced from PubChem (CID 161461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).