(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol

C16H14F3N5O2 — CID 131769987

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol
SMILESC[C@@H](c1ncncc1F)[C@@](O)(c1ccc(F)cc1F)C(O)n1cncn1
InChIInChI=1S/C16H14F3N5O2/c1-9(14-13(19)5-20-6-22-14)16(26,15(25)24-8-21-7-23-24)11-3-2-10(17)4-12(11)18/h2-9,15,25-26H,1H3/t9-,15?,16+/m0/s1
InChIKeyICGJRJXWKNVQMK-TXTOSPAFSA-N
MW365.32 g/mol
LogP1.67
Rot. Bonds5

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol (PubChem CID 131769987) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol
PubChem CID131769987
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol
SMILESC[C@@H](c1ncncc1F)[C@@](O)(c1ccc(F)cc1F)C(O)n1cncn1
InChIInChI=1S/C16H14F3N5O2/c1-9(14-13(19)5-20-6-22-14)16(26,15(25)24-8-21-7-23-24)11-3-2-10(17)4-12(11)18/h2-9,15,25-26H,1H3/t9-,15?,16+/m0/s1
InChIKeyICGJRJXWKNVQMK-TXTOSPAFSA-N
XLogP1.67
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Voriconazole
CID 71616
alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CID 5231054
(3S)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
CID 69155711
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
CID 25132724
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol
CID 25132380
2-(2,4-Difluorophenyl)-1,1-difluoro-1-pyrimidin-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485890
3-(6-Chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol hydrochloride (1:1)
CID 46941602
Voriconazole N-Oxide
CID 10044355
2-(2,4-Difluorophenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44409782
2-(2,4-Difluorophenyl)-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485886
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485887
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol (CID 131769987) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol is C[C@@H](c1ncncc1F)[C@@](O)(c1ccc(F)cc1F)C(O)n1cncn1.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol?
The InChIKey is ICGJRJXWKNVQMK-TXTOSPAFSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c1-9(14-13(19)5-20-6-22-14)16(26,15(25)24-8-21-7-23-24)11-3-2-10(17)4-12(11)18/h2-9,15,25-26H,1H3/t9-,15?,16+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol has a molecular weight of 365.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol is sourced from PubChem (CID 131769987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).