2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid

C14H16N4O3 — CID 104601773

IUPAC2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCCCn1ccnn1
InChIInChI=1S/C14H16N4O3/c19-13(15-6-3-8-18-9-7-16-17-18)10-11-4-1-2-5-12(11)14(20)21/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,19)(H,20,21)
InChIKeyMCENUBJEMRTUGM-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.73
Rot. Bonds7

About 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid

2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid (PubChem CID 104601773) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
PubChem CID104601773
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCCCn1ccnn1
InChIInChI=1S/C14H16N4O3/c19-13(15-6-3-8-18-9-7-16-17-18)10-11-4-1-2-5-12(11)14(20)21/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,19)(H,20,21)
InChIKeyMCENUBJEMRTUGM-UHFFFAOYSA-N
XLogP0.73
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 91829405
N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
CID 157017238
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
CID 135103472
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid (CID 104601773) is 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)NCCCn1ccnn1.
What is the InChIKey of 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid?
The InChIKey is MCENUBJEMRTUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(15-6-3-8-18-9-7-16-17-18)10-11-4-1-2-5-12(11)14(20)21/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,19)(H,20,21).
What are the key properties of 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid?
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid is sourced from PubChem (CID 104601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).