2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid

C15H19N3O3 — CID 107461459

IUPAC2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
SMILESCc1cc(C)cc(OCCCn2cc(CC(=O)O)nn2)c1
InChIInChI=1S/C15H19N3O3/c1-11-6-12(2)8-14(7-11)21-5-3-4-18-10-13(16-17-18)9-15(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyUNVGWEFPXNREHV-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.99
Rot. Bonds7

About 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid

2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid (PubChem CID 107461459) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
PubChem CID107461459
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
SMILESCc1cc(C)cc(OCCCn2cc(CC(=O)O)nn2)c1
InChIInChI=1S/C15H19N3O3/c1-11-6-12(2)8-14(7-11)21-5-3-4-18-10-13(16-17-18)9-15(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyUNVGWEFPXNREHV-UHFFFAOYSA-N
XLogP1.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
CID 62394415
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
[1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanol
CID 62401478
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490
2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
CID 107461358
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid (CID 107461459) is 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid is Cc1cc(C)cc(OCCCn2cc(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid?
The InChIKey is UNVGWEFPXNREHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-6-12(2)8-14(7-11)21-5-3-4-18-10-13(16-17-18)9-15(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid?
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid has a molecular weight of 289.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).