1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride

C12H14ClN5 — CID 127027682

IUPAC1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride
SMILESCc1n(Cn2nnc3ccccc32)cc[n+]1C.[Cl-]
InChIInChI=1S/C12H14N5.ClH/c1-10-15(2)7-8-16(10)9-17-12-6-4-3-5-11(12)13-14-17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyZTPYEOWNZHMMNG-UHFFFAOYSA-M
MW263.73 g/mol
LogP-2.12
Rot. Bonds2

About 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride

1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride (PubChem CID 127027682) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride.

Molecular Properties

Compound Name1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride
PubChem CID127027682
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride
SMILESCc1n(Cn2nnc3ccccc32)cc[n+]1C.[Cl-]
InChIInChI=1S/C12H14N5.ClH/c1-10-15(2)7-8-16(10)9-17-12-6-4-3-5-11(12)13-14-17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyZTPYEOWNZHMMNG-UHFFFAOYSA-M
XLogP-2.12
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-propylimidazol-1-yl)methyl]benzotriazole
CID 139199165
1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
CID 139207286
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
CID 3715248
1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine
CID 3711305
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-tridecylbenzotriazole
CID 21059042

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride?
The IUPAC name of 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride (CID 127027682) is 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride.
What is the SMILES notation for 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride?
The canonical SMILES for 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride is Cc1n(Cn2nnc3ccccc32)cc[n+]1C.[Cl-].
What is the InChIKey of 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride?
The InChIKey is ZTPYEOWNZHMMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N5.ClH/c1-10-15(2)7-8-16(10)9-17-12-6-4-3-5-11(12)13-14-17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride?
1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride has a molecular weight of 263.73 g/mol, XLogP of -2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride is sourced from PubChem (CID 127027682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).