2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate

C16H23F3N5O8P — CID 174692046

IUPAC2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
SMILESCC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.O.O.O.O=P(O)(O)O
InChIInChI=1S/C16H14F3N5O.H3O4P.3H2O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-5(2,3)4;;;/h2-5,7-10,25H,6H2,1H3;(H3,1,2,3,4);3*1H2
InChIKeyFSLAKWALVQCHMD-UHFFFAOYSA-N
MW501.36 g/mol
LogP-1.23
Rot. Bonds5

About 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate

2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate (PubChem CID 174692046) has the molecular formula C16H23F3N5O8P and a molecular weight of 501.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
PubChem CID174692046
Molecular FormulaC16H23F3N5O8P
Molecular Weight501.36 g/mol
Exact Mass501.12
IUPAC Name2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
SMILESCC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.O.O.O.O=P(O)(O)O
InChIInChI=1S/C16H14F3N5O.H3O4P.3H2O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-5(2,3)4;;;/h2-5,7-10,25H,6H2,1H3;(H3,1,2,3,4);3*1H2
InChIKeyFSLAKWALVQCHMD-UHFFFAOYSA-N
XLogP-1.23
TPSA248.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
CID 124708887
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
CID 153297648
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate (CID 174692046) is 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate is CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.O.O.O.O=P(O)(O)O.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate?
The InChIKey is FSLAKWALVQCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O.H3O4P.3H2O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-5(2,3)4;;;/h2-5,7-10,25H,6H2,1H3;(H3,1,2,3,4);3*1H2.
What are the key properties of 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate?
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate has a molecular weight of 501.36 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate is sourced from PubChem (CID 174692046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).