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

C12H11F2N3O3 — CID 70518449

IUPAC3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(O)(c1ccc(F)cc1F)C(C(=O)O)n1cncn1
InChIInChI=1S/C12H11F2N3O3/c1-12(20,8-3-2-7(13)4-9(8)14)10(11(18)19)17-6-15-5-16-17/h2-6,10,20H,1H3,(H,18,19)
InChIKeyKEADCBWEVHQZPJ-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.09
Rot. Bonds4

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

3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 70518449) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID70518449
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(O)(c1ccc(F)cc1F)C(C(=O)O)n1cncn1
InChIInChI=1S/C12H11F2N3O3/c1-12(20,8-3-2-7(13)4-9(8)14)10(11(18)19)17-6-15-5-16-17/h2-6,10,20H,1H3,(H,18,19)
InChIKeyKEADCBWEVHQZPJ-UHFFFAOYSA-N
XLogP1.09
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-4-piperazin-1-yl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 171109054
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
1-(5-amino-1,3-dihydroindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 68644810
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
CID 56984517
N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
CID 67557222
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 70194630
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid (CID 70518449) is 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid is CC(O)(c1ccc(F)cc1F)C(C(=O)O)n1cncn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is KEADCBWEVHQZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-12(20,8-3-2-7(13)4-9(8)14)10(11(18)19)17-6-15-5-16-17/h2-6,10,20H,1H3,(H,18,19).
What are the key properties of 3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid?
3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.09, 4 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-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 70518449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).