3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid

C15H21N3O3 — CID 59290452

IUPAC3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid
SMILESCCN1C=C(c2cccc(CCOCCC(=O)O)c2)NN1
InChIInChI=1S/C15H21N3O3/c1-2-18-11-14(16-17-18)13-5-3-4-12(10-13)6-8-21-9-7-15(19)20/h3-5,10-11,16-17H,2,6-9H2,1H3,(H,19,20)
InChIKeyNLJMHTDYUCIDKJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.36
Rot. Bonds8

About 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid

3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid (PubChem CID 59290452) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid
PubChem CID59290452
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid
SMILESCCN1C=C(c2cccc(CCOCCC(=O)O)c2)NN1
InChIInChI=1S/C15H21N3O3/c1-2-18-11-14(16-17-18)13-5-3-4-12(10-13)6-8-21-9-7-15(19)20/h3-5,10-11,16-17H,2,6-9H2,1H3,(H,19,20)
InChIKeyNLJMHTDYUCIDKJ-UHFFFAOYSA-N
XLogP1.36
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate
CID 140549374
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CID 59296248
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
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aziridin-2-one;3-(2-phenylethoxy)propanamide
CID 88919974
3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid
CID 66751349
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
benzene;3-(2-ethoxyethoxy)propanoic acid
CID 174652454

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid (CID 59290452) is 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid is CCN1C=C(c2cccc(CCOCCC(=O)O)c2)NN1.
What is the InChIKey of 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid?
The InChIKey is NLJMHTDYUCIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-18-11-14(16-17-18)13-5-3-4-12(10-13)6-8-21-9-7-15(19)20/h3-5,10-11,16-17H,2,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid?
3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 59290452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).