3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid

C12H16N4O2 — CID 82784475

IUPAC3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
SMILESCN(C)CCCn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H16N4O2/c1-15(2)6-3-7-16-11-8-9(12(17)18)4-5-10(11)13-14-16/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyHKVBJSDQYVHIQC-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.08
Rot. Bonds5

About 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid

3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid (PubChem CID 82784475) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
PubChem CID82784475
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
SMILESCN(C)CCCn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H16N4O2/c1-15(2)6-3-7-16-11-8-9(12(17)18)4-5-10(11)13-14-16/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyHKVBJSDQYVHIQC-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid (CID 82784475) is 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid is CN(C)CCCn1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid?
The InChIKey is HKVBJSDQYVHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15(2)6-3-7-16-11-8-9(12(17)18)4-5-10(11)13-14-16/h4-5,8H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid?
3-[3-(dimethylamino)propyl]benzotriazole-5-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 3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).