2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid

C13H15N3O2 — CID 167867732

IUPAC2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid
SMILESCn1ncc(-c2ccc(C(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-13(2,12(17)18)10-6-4-9(5-7-10)11-8-14-16(3)15-11/h4-8H,1-3H3,(H,17,18)
InChIKeyURDOTVCAQRCZTJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.84
Rot. Bonds3

About 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid

2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid (PubChem CID 167867732) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid
PubChem CID167867732
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid
SMILESCn1ncc(-c2ccc(C(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-13(2,12(17)18)10-6-4-9(5-7-10)11-8-14-16(3)15-11/h4-8H,1-3H3,(H,17,18)
InChIKeyURDOTVCAQRCZTJ-UHFFFAOYSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-2H-1,2,3-triazole-2-propanoic acid
CID 12461602
4-(1H-1,2,3-triazol-4-yl)benzoic acid
CID 58971816
3-[4-(3-Methylphenyl)triazol-2-yl]propanoic acid
CID 12461607
4-(4-Phenyltriazol-2-yl)butanoic acid
CID 12461616
3-[2-(2H-triazol-4-yl)phenyl]propanoic acid
CID 60154722
Pyrazolyl phenyl propionic acid
CID 171392752
3,3,3-Trifluoro-2-phenyl-2-pyridazin-3-ylpropanoic acid
CID 67031718
2-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 135260200
(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 138544813
2-Amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 138544815
(2R)-2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid
CID 138544988
2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid
CID 138544990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid (CID 167867732) is 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid is Cn1ncc(-c2ccc(C(C)(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid?
The InChIKey is URDOTVCAQRCZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,12(17)18)10-6-4-9(5-7-10)11-8-14-16(3)15-11/h4-8H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid?
2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-methyltriazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 167867732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).