3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid

C14H17N3O2 — CID 82484054

IUPAC3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(C)c(Cc2nc(CCC(=O)O)n[nH]2)c1
InChIInChI=1S/C14H17N3O2/c1-9-3-4-10(2)11(7-9)8-13-15-12(16-17-13)5-6-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyCREVNXPWSCFZJM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.03
Rot. Bonds5

About 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid

3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82484054) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82484054
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(C)c(Cc2nc(CCC(=O)O)n[nH]2)c1
InChIInChI=1S/C14H17N3O2/c1-9-3-4-10(2)11(7-9)8-13-15-12(16-17-13)5-6-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyCREVNXPWSCFZJM-UHFFFAOYSA-N
XLogP2.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 98016980
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82478918
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250
4-[5-[(2,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62539693
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
3-[5-methyl-2-(methylamino)phenyl]propanoic acid
CID 20546910
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595
2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (CID 82484054) is 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is Cc1ccc(C)c(Cc2nc(CCC(=O)O)n[nH]2)c1.
What is the InChIKey of 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is CREVNXPWSCFZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-3-4-10(2)11(7-9)8-13-15-12(16-17-13)5-6-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82484054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).