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

C13H15N3O2 — CID 82478955

IUPAC3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccccc1-c1nc(CCC(=O)O)nn1C
InChIInChI=1S/C13H15N3O2/c1-9-5-3-4-6-10(9)13-14-11(15-16(13)2)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyVTNGFFGEWDKCGA-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.81
Rot. Bonds4

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

3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82478955) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82478955
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccccc1-c1nc(CCC(=O)O)nn1C
InChIInChI=1S/C13H15N3O2/c1-9-5-3-4-6-10(9)13-14-11(15-16(13)2)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyVTNGFFGEWDKCGA-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
CID 170091543
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 55111470
3-[5-bromo-3-methyl-2-(2-methylphenyl)imidazol-4-yl]propanoic acid
CID 84605394
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295200
3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 82289099
2-[[2-methyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602502
3-[5-methyl-4-(2-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 82478385
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82480476

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid (CID 82478955) is 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid is Cc1ccccc1-c1nc(CCC(=O)O)nn1C.
What is the InChIKey of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is VTNGFFGEWDKCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-5-3-4-6-10(9)13-14-11(15-16(13)2)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82478955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).