1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid

C13H16N4O2 — CID 113331949

IUPAC1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCN1CCC(Cn2nnc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C13H16N4O2/c1-16-6-5-9(7-16)8-17-11-4-2-3-10(13(18)19)12(11)14-15-17/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyNARXJIMUUMOQCQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.08
Rot. Bonds3

About 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid

1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 113331949) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID113331949
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCN1CCC(Cn2nnc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C13H16N4O2/c1-16-6-5-9(7-16)8-17-11-4-2-3-10(13(18)19)12(11)14-15-17/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyNARXJIMUUMOQCQ-UHFFFAOYSA-N
XLogP1.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543164
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
3-[(1-methylpiperidin-3-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784140
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid (CID 113331949) is 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid is CN1CCC(Cn2nnc3c(C(=O)O)cccc32)C1.
What is the InChIKey of 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is NARXJIMUUMOQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16-6-5-9(7-16)8-17-11-4-2-3-10(13(18)19)12(11)14-15-17/h2-4,9H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 113331949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).