2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid

C15H19N3O2 — CID 82488792

IUPAC2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccc(C)c(-n2nc(C(C)C)nc2CC(=O)O)c1
InChIInChI=1S/C15H19N3O2/c1-9(2)15-16-13(8-14(19)20)18(17-15)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyGISDVLFXFHUJFG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.63
Rot. Bonds4

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

2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 82488792) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
PubChem CID82488792
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCc1ccc(C)c(-n2nc(C(C)C)nc2CC(=O)O)c1
InChIInChI=1S/C15H19N3O2/c1-9(2)15-16-13(8-14(19)20)18(17-15)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyGISDVLFXFHUJFG-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82483973
2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82485865
2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
CID 62409140
3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
CID 82488789
[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
CID 50974728
1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154905
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-(2,5-dimethylphenyl)-5-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82361395
1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82484998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (CID 82488792) is 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is Cc1ccc(C)c(-n2nc(C(C)C)nc2CC(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is GISDVLFXFHUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(2)15-16-13(8-14(19)20)18(17-15)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 273.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 82488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).