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

C14H18N4O3 — CID 103258003

IUPAC2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cnc(CCNCCOc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H18N4O3/c1-18-10-16-13(17-18)6-7-15-8-9-21-12-5-3-2-4-11(12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20)
InChIKeyRDGDHYVWXDYOEZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.72
Rot. Bonds8

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

2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid (PubChem CID 103258003) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
PubChem CID103258003
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
SMILESCn1cnc(CCNCCOc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H18N4O3/c1-18-10-16-13(17-18)6-7-15-8-9-21-12-5-3-2-4-11(12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20)
InChIKeyRDGDHYVWXDYOEZ-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

2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103268835
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid (CID 103258003) is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid is Cn1cnc(CCNCCOc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
The InChIKey is RDGDHYVWXDYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-18-10-16-13(17-18)6-7-15-8-9-21-12-5-3-2-4-11(12)14(19)20/h2-5,10,15H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid?
2-[2-[2-(1-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 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103258003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).