1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid

C12H16N4O2 — CID 115541869

IUPAC1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
SMILESCCN(C)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C12H16N4O2/c1-3-15(2)7-8-16-10-6-4-5-9(12(17)18)11(10)13-14-16/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyADALJVCPGDZNED-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.08
Rot. Bonds5

About 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid

1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid (PubChem CID 115541869) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
PubChem CID115541869
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
SMILESCCN(C)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C12H16N4O2/c1-3-15(2)7-8-16-10-6-4-5-9(12(17)18)11(10)13-14-16/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyADALJVCPGDZNED-UHFFFAOYSA-N
XLogP1.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid (CID 115541869) is 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid is CCN(C)CCn1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is ADALJVCPGDZNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-15(2)7-8-16-10-6-4-5-9(12(17)18)11(10)13-14-16/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid?
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).