3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid

C13H16N4O3 — CID 82784141

IUPAC3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
SMILESCCCNC(=O)CCn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N4O3/c1-2-6-14-12(18)5-7-17-11-8-9(13(19)20)3-4-10(11)15-16-17/h3-4,8H,2,5-7H2,1H3,(H,14,18)(H,19,20)
InChIKeyQHVYWYOKNJNOGB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.05
Rot. Bonds6

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

3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid (PubChem CID 82784141) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
PubChem CID82784141
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
SMILESCCCNC(=O)CCn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N4O3/c1-2-6-14-12(18)5-7-17-11-8-9(13(19)20)3-4-10(11)15-16-17/h3-4,8H,2,5-7H2,1H3,(H,14,18)(H,19,20)
InChIKeyQHVYWYOKNJNOGB-UHFFFAOYSA-N
XLogP1.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
CID 165077661
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid (CID 82784141) is 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid is CCCNC(=O)CCn1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid?
The InChIKey is QHVYWYOKNJNOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-6-14-12(18)5-7-17-11-8-9(13(19)20)3-4-10(11)15-16-17/h3-4,8H,2,5-7H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid?
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).