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

C12H13N3O2 — CID 82513031

IUPAC3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-4-2-3-10(7-11)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyLZOUFWRWNXOZAW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.59
Rot. Bonds4

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

3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 82513031) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID82513031
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-4-2-3-10(7-11)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyLZOUFWRWNXOZAW-UHFFFAOYSA-N
XLogP1.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513032
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513776
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
CID 117334098
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82514139
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
CID 117438341
2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513590
lanthanum;3-phenylpropanoic acid
CID 174887955
4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid
CID 175308580
3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid
CID 24797739

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 82513031) is 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is Cc1ncn(-c2cccc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is LZOUFWRWNXOZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-4-2-3-10(7-11)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82513031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).