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

C12H13F2N3O2 — CID 124577307

IUPAC(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
SMILESC[C@@H](O)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2N3O2/c1-8(18)12(19,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8,18-19H,5H2,1H3/t8-,12+/m1/s1
InChIKeyWYBYSZZTJKCLBE-PELKAZGASA-N
MW269.25 g/mol
LogP0.82
Rot. Bonds4

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

(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol (PubChem CID 124577307) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
PubChem CID124577307
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
SMILESC[C@@H](O)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2N3O2/c1-8(18)12(19,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8,18-19H,5H2,1H3/t8-,12+/m1/s1
InChIKeyWYBYSZZTJKCLBE-PELKAZGASA-N
XLogP0.82
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,5-difluorophenyl)-3-(oxan-2-yloxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18367686
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The IUPAC name of (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol (CID 124577307) is (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol.
What is the SMILES notation for (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The canonical SMILES for (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol is C[C@@H](O)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F.
What is the InChIKey of (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The InChIKey is WYBYSZZTJKCLBE-PELKAZGASA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-8(18)12(19,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8,18-19H,5H2,1H3/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol has a molecular weight of 269.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol is sourced from PubChem (CID 124577307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).