4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid

C14H18N4O3 — CID 103251260

IUPAC4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cnnc1CCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N4O3/c1-18-10-16-17-13(18)6-7-15-8-9-21-12-4-2-11(3-5-12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20)
InChIKeyQAJCEBPYODIOOX-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.72
Rot. Bonds8

About 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid

4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid (PubChem CID 103251260) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
PubChem CID103251260
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cnnc1CCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N4O3/c1-18-10-16-17-13(18)6-7-15-8-9-21-12-4-2-11(3-5-12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20)
InChIKeyQAJCEBPYODIOOX-UHFFFAOYSA-N
XLogP0.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727
N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77028228
3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
CID 122568183
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331300
N-(4-methoxyphenyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 63332382
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butan-2-ol
CID 79355147
1-(4-fluorophenoxy)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332575
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid (CID 103251260) is 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid is Cn1cnnc1CCNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The InChIKey is QAJCEBPYODIOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-18-10-16-17-13(18)6-7-15-8-9-21-12-4-2-11(3-5-12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20).
What are the key properties of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).