3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid

C14H20N4O2 — CID 115931841

IUPAC3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
SMILESCCN(CC)CCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H20N4O2/c1-3-17(4-2)9-6-10-18-13-11(14(19)20)7-5-8-12(13)15-16-18/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,19,20)
InChIKeyWIYGIUZYMNDBDK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid

3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid (PubChem CID 115931841) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
PubChem CID115931841
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
SMILESCCN(CC)CCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H20N4O2/c1-3-17(4-2)9-6-10-18-13-11(14(19)20)7-5-8-12(13)15-16-18/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,19,20)
InChIKeyWIYGIUZYMNDBDK-UHFFFAOYSA-N
XLogP1.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid (CID 115931841) is 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid is CCN(CC)CCCn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid?
The InChIKey is WIYGIUZYMNDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-17(4-2)9-6-10-18-13-11(14(19)20)7-5-8-12(13)15-16-18/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid?
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).