[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid

C12H14F2N3O4P — CID 175171428

IUPAC[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
SMILESCC(C(O)(Cn1cncn1)c1ccc(F)cc1F)P(=O)(O)O
InChIInChI=1S/C12H14F2N3O4P/c1-8(22(19,20)21)12(18,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8,18H,5H2,1H3,(H2,19,20,21)
InChIKeyBESRJWVHDOQMFD-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.01
Rot. Bonds5

About [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid

[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid (PubChem CID 175171428) has the molecular formula C12H14F2N3O4P and a molecular weight of 333.23 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
PubChem CID175171428
Molecular FormulaC12H14F2N3O4P
Molecular Weight333.23 g/mol
Exact Mass333.07
IUPAC Name[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
SMILESCC(C(O)(Cn1cncn1)c1ccc(F)cc1F)P(=O)(O)O
InChIInChI=1S/C12H14F2N3O4P/c1-8(22(19,20)21)12(18,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8,18H,5H2,1H3,(H2,19,20,21)
InChIKeyBESRJWVHDOQMFD-UHFFFAOYSA-N
XLogP1.01
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(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
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
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
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-5-pyrimidin-5-yl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466775
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid?
The IUPAC name of [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid (CID 175171428) is [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid.
What is the SMILES notation for [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid?
The canonical SMILES for [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid is CC(C(O)(Cn1cncn1)c1ccc(F)cc1F)P(=O)(O)O.
What is the InChIKey of [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid?
The InChIKey is BESRJWVHDOQMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N3O4P/c1-8(22(19,20)21)12(18,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8,18H,5H2,1H3,(H2,19,20,21).
What are the key properties of [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid?
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid has a molecular weight of 333.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid is sourced from PubChem (CID 175171428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).