3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid

C16H21N3O4 — CID 94945234

IUPAC3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCOc1ccc(OCCCn2nnc(CCC(=O)O)c2C)cc1
InChIInChI=1S/C16H21N3O4/c1-12-15(8-9-16(20)21)17-18-19(12)10-3-11-23-14-6-4-13(22-2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyRSXQTHTYWKBJGK-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.08
Rot. Bonds9

About 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid

3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid (PubChem CID 94945234) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
PubChem CID94945234
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCOc1ccc(OCCCn2nnc(CCC(=O)O)c2C)cc1
InChIInChI=1S/C16H21N3O4/c1-12-15(8-9-16(20)21)17-18-19(12)10-3-11-23-14-6-4-13(22-2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyRSXQTHTYWKBJGK-UHFFFAOYSA-N
XLogP2.08
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol
CID 82209802
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
CID 82211717
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204654
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid (CID 94945234) is 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid is COc1ccc(OCCCn2nnc(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is RSXQTHTYWKBJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-12-15(8-9-16(20)21)17-18-19(12)10-3-11-23-14-6-4-13(22-2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid?
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 94945234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).