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

C12H13N3O2 — CID 82513032

IUPAC3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17)
InChIKeyIDPWABAAMRUQTI-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.59
Rot. Bonds4

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

3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 82513032) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID82513032
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17)
InChIKeyIDPWABAAMRUQTI-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 ≤ 500231.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513590
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513776
3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 83894149
3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
CID 115341063
lanthanum;3-phenylpropanoic acid
CID 174887955
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
CID 82514538
4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 82513595
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 82513032) is 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is Cc1ncn(-c2ccc(CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is IDPWABAAMRUQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-13-8-15(14-9)11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17).
What are the key properties of 3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 231.26 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-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82513032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).