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

C15H19N3O2 — CID 82488819

IUPAC3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)n(C)n2)cc1C
InChIInChI=1S/C15H19N3O2/c1-9-7-11(3)12(8-10(9)2)15-16-13(18(4)17-15)5-6-14(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)
InChIKeyNCZQVEZQKGKDPL-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.42
Rot. Bonds4

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

3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82488819) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82488819
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)n(C)n2)cc1C
InChIInChI=1S/C15H19N3O2/c1-9-7-11(3)12(8-10(9)2)15-16-13(18(4)17-15)5-6-14(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)
InChIKeyNCZQVEZQKGKDPL-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid (CID 82488819) is 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid is Cc1cc(C)c(-c2nc(CCC(=O)O)n(C)n2)cc1C.
What is the InChIKey of 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is NCZQVEZQKGKDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-7-11(3)12(8-10(9)2)15-16-13(18(4)17-15)5-6-14(19)20/h7-8H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(2,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).