2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole

C13H19N4+ — CID 86171570

IUPAC2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole
SMILESC[N+]1(CCn2nc3ccccc3n2)CCCC1
InChIInChI=1S/C13H19N4/c1-17(9-4-5-10-17)11-8-16-14-12-6-2-3-7-13(12)15-16/h2-3,6-7H,4-5,8-11H2,1H3/q+1
InChIKeyHQAMODFEVFZRJT-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole

2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole (PubChem CID 86171570) has the molecular formula C13H19N4+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole.

Molecular Properties

Compound Name2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole
PubChem CID86171570
Molecular FormulaC13H19N4+
Molecular Weight231.32 g/mol
Exact Mass231.16
IUPAC Name2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole
SMILESC[N+]1(CCn2nc3ccccc3n2)CCCC1
InChIInChI=1S/C13H19N4/c1-17(9-4-5-10-17)11-8-16-14-12-6-2-3-7-13(12)15-16/h2-3,6-7H,4-5,8-11H2,1H3/q+1
InChIKeyHQAMODFEVFZRJT-UHFFFAOYSA-N
XLogP1.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole 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

2-(benzotriazol-2-yl)ethanamine
CID 10487202
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 13374003
4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
CID 3050073
3-(benzotriazol-2-yl)propanenitrile
CID 11355758
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
CID 10619
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate
CID 21126988
2-[(Z)-4-(benzotriazol-2-yl)but-2-enyl]benzotriazole
CID 139251484
3-(benzotriazol-2-yl)propyl-triethoxysilane
CID 168967771
2-[2-(4-chlorophenyl)ethyl]benzotriazole
CID 134867987
1-(benzotriazol-2-yl)propan-2-ol
CID 130122320
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
N'-[2-[2-[2-[2-[6-(benzotriazol-2-yl)hexylamino]ethylamino]ethylamino]ethylamino]ethyl]-N-methylethane-1,2-diamine
CID 155754493

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole?
The IUPAC name of 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole (CID 86171570) is 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole.
What is the SMILES notation for 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole?
The canonical SMILES for 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole is C[N+]1(CCn2nc3ccccc3n2)CCCC1.
What is the InChIKey of 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole?
The InChIKey is HQAMODFEVFZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4/c1-17(9-4-5-10-17)11-8-16-14-12-6-2-3-7-13(12)15-16/h2-3,6-7H,4-5,8-11H2,1H3/q+1.
What are the key properties of 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole?
2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole has a molecular weight of 231.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]benzotriazole is sourced from PubChem (CID 86171570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).