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

C14H17N3O2 — CID 98016980

IUPAC3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCCc1ccc(Cc2nc(CCC(=O)O)n[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)9-13-15-12(16-17-13)7-8-14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyTWMRYBDXTKXKSI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds6

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

3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 98016980) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
PubChem CID98016980
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCCc1ccc(Cc2nc(CCC(=O)O)n[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)9-13-15-12(16-17-13)7-8-14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyTWMRYBDXTKXKSI-UHFFFAOYSA-N
XLogP1.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82484054
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250
3-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 62115238
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
CID 19750712
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50958608
3-[2-(4-ethylphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82300460
N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid
CID 167803896
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (CID 98016980) is 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is CCc1ccc(Cc2nc(CCC(=O)O)n[nH]2)cc1.
What is the InChIKey of 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is TWMRYBDXTKXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-10-3-5-11(6-4-10)9-13-15-12(16-17-13)7-8-14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 98016980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).