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

C15H19N3O2 — CID 82488789

IUPAC3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(-n2nc(C(C)C)nc2CCC(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-10(2)15-16-13(8-9-14(19)20)18(17-15)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyPFRKHMTUAFSVLB-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.72
Rot. Bonds5

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

3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82488789) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82488789
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(-n2nc(C(C)C)nc2CCC(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-10(2)15-16-13(8-9-14(19)20)18(17-15)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyPFRKHMTUAFSVLB-UHFFFAOYSA-N
XLogP2.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82488792
4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
CID 82513581
2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82485865
3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82483973
[2-(4-tert-butylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 96668709
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[4-(4-methylphenyl)-2-propan-2-yl-1H-imidazol-5-yl]propanoic acid
CID 82306427
3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 83894149
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid (CID 82488789) is 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid is Cc1ccc(-n2nc(C(C)C)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is PFRKHMTUAFSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(2)15-16-13(8-9-14(19)20)18(17-15)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82488789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).