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

C20H19F2N3O3 — CID 67816852

IUPAC3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O3/c1-2-19(18(26)27,14-6-4-3-5-7-14)20(28,11-25-13-23-12-24-25)16-9-8-15(21)10-17(16)22/h3-10,12-13,28H,2,11H2,1H3,(H,26,27)
InChIKeyRSAKZYSAXLDHAD-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.88
Rot. Bonds7

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

3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 67816852) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID67816852
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O3/c1-2-19(18(26)27,14-6-4-3-5-7-14)20(28,11-25-13-23-12-24-25)16-9-8-15(21)10-17(16)22/h3-10,12-13,28H,2,11H2,1H3,(H,26,27)
InChIKeyRSAKZYSAXLDHAD-UHFFFAOYSA-N
XLogP2.88
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10573484

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid (CID 67816852) is 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid is CCC(C(=O)O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is RSAKZYSAXLDHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-2-19(18(26)27,14-6-4-3-5-7-14)20(28,11-25-13-23-12-24-25)16-9-8-15(21)10-17(16)22/h3-10,12-13,28H,2,11H2,1H3,(H,26,27).
What are the key properties of 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid?
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 67816852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).