2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid

C16H20FN3O3 — CID 67816989

IUPAC2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H20FN3O3/c1-3-15(4-2,14(21)22)16(23,9-20-11-18-10-19-20)12-5-7-13(17)8-6-12/h5-8,10-11,23H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyMUJLREAPXXGLQJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.20
Rot. Bonds7

About 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid

2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 67816989) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID67816989
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H20FN3O3/c1-3-15(4-2,14(21)22)16(23,9-20-11-18-10-19-20)12-5-7-13(17)8-6-12/h5-8,10-11,23H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyMUJLREAPXXGLQJ-UHFFFAOYSA-N
XLogP2.20
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613748
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid (CID 67816989) is 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid is CCC(CC)(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is MUJLREAPXXGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-3-15(4-2,14(21)22)16(23,9-20-11-18-10-19-20)12-5-7-13(17)8-6-12/h5-8,10-11,23H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid?
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 67816989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).