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

C12H12ClN3O2 — CID 82486818

IUPAC3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c1-16-12(8-2-4-9(13)5-3-8)14-10(15-16)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyWUUFZNYZVCPTJN-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.15
Rot. Bonds4

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

3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82486818) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82486818
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c1-16-12(8-2-4-9(13)5-3-8)14-10(15-16)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyWUUFZNYZVCPTJN-UHFFFAOYSA-N
XLogP2.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
CID 82478955
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
2-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82472579
4-[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 82479150
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
2-[5-(4-fluoro-3-methylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475862
3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 82274150
2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662776
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 82486818) is 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is Cn1nc(CCC(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is WUUFZNYZVCPTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-12(8-2-4-9(13)5-3-8)14-10(15-16)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82486818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).