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

C14H17N3O2 — CID 82514139

IUPAC3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
SMILESCC(C)c1nncn1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-10(2)14-16-15-9-17(14)12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyGCXIDDOJOAZKMW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.41
Rot. Bonds5

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

3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid (PubChem CID 82514139) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
PubChem CID82514139
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
SMILESCC(C)c1nncn1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-10(2)14-16-15-9-17(14)12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyGCXIDDOJOAZKMW-UHFFFAOYSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
CID 117438341
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
3-[3-[hydroxy-di(propan-2-yl)silyl]phenyl]propanoic acid
CID 91363751
3-[3-(3,5-diphenyl-2-propan-2-ylpyrrol-1-yl)phenyl]propanoic acid
CID 24797913
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82513778
3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
CID 115054892
2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82514135
3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
CID 28760016
2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
CID 82513528

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid (CID 82514139) is 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid is CC(C)c1nncn1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid?
The InChIKey is GCXIDDOJOAZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(2)14-16-15-9-17(14)12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8-10H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid?
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 82514139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).