3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid

C11H11N3O3 — CID 82513156

IUPAC3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11N3O3/c15-11(16)4-5-17-10-3-1-2-9(6-10)14-7-12-13-8-14/h1-3,6-8H,4-5H2,(H,15,16)
InChIKeyOGJGWQRXNBYVEC-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.12
Rot. Bonds5

About 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid

3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid (PubChem CID 82513156) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
PubChem CID82513156
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11N3O3/c15-11(16)4-5-17-10-3-1-2-9(6-10)14-7-12-13-8-14/h1-3,6-8H,4-5H2,(H,15,16)
InChIKeyOGJGWQRXNBYVEC-UHFFFAOYSA-N
XLogP1.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
CID 102112326
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
3-[3-(triazol-1-yl)phenoxy]propanoic acid
CID 82513165
4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile
CID 138486509
4-(3-prop-2-enoxyphenyl)-1,2,4-triazole
CID 91684259
CID 131885829
CID 131885829
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399263
3-[3-(1,3,4-oxadiazol-2-yl)phenoxy]propanoic acid
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3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
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4-[3-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43665961

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid (CID 82513156) is 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid is O=C(O)CCOc1cccc(-n2cnnc2)c1.
What is the InChIKey of 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid?
The InChIKey is OGJGWQRXNBYVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-11(16)4-5-17-10-3-1-2-9(6-10)14-7-12-13-8-14/h1-3,6-8H,4-5H2,(H,15,16).
What are the key properties of 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid?
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid has a molecular weight of 233.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 82513156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).