3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid

C13H13F2N3O3 — CID 15196322

IUPAC3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O3/c1-8(12(19)20)13(21,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8,21H,5H2,1H3,(H,19,20)
InChIKeyQUOMTGYGYQRSMC-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.16
Rot. Bonds5

About 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid

3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 15196322) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID15196322
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O3/c1-8(12(19)20)13(21,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8,21H,5H2,1H3,(H,19,20)
InChIKeyQUOMTGYGYQRSMC-UHFFFAOYSA-N
XLogP1.16
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid (CID 15196322) is 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid is CC(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is QUOMTGYGYQRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-8(12(19)20)13(21,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8,21H,5H2,1H3,(H,19,20).
What are the key properties of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 15196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).