2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid

C15H19N3O2 — CID 62711628

IUPAC2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(2)15(3,14(19)20)9-13-17-16-10-18(13)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyFXTOASSQRBOCOT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds5

About 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid

2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 62711628) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID62711628
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(2)15(3,14(19)20)9-13-17-16-10-18(13)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyFXTOASSQRBOCOT-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 62711628) is 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CC(C)C(C)(Cc1nncn1-c1ccccc1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is FXTOASSQRBOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)15(3,14(19)20)9-13-17-16-10-18(13)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20).
What are the key properties of 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 62711628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).