(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol

C20H18F2N6O — CID 56992565

IUPAC(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
SMILESC[C@H](c1ccc(-n2cnnc2)cc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-14(15-2-5-17(6-3-15)27-12-24-25-13-27)20(29,9-28-11-23-10-26-28)18-7-4-16(21)8-19(18)22/h2-8,10-14,29H,9H2,1H3/t14-,20+/m1/s1
InChIKeyDNIRAPPLJZSIEL-VLIAUNLRSA-N
MW396.40 g/mol
LogP2.83
Rot. Bonds6

About (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol

(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol (PubChem CID 56992565) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
PubChem CID56992565
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
SMILESC[C@H](c1ccc(-n2cnnc2)cc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-14(15-2-5-17(6-3-15)27-12-24-25-13-27)20(29,9-28-11-23-10-26-28)18-7-4-16(21)8-19(18)22/h2-8,10-14,29H,9H2,1H3/t14-,20+/m1/s1
InChIKeyDNIRAPPLJZSIEL-VLIAUNLRSA-N
XLogP2.83
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57053878
(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
(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-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70303173
(2R)-2-(2,4-difluorophenyl)-3-(5-imidazol-1-yl-2-pyridinyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70311895
(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
CID 57004957

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol?
The IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol (CID 56992565) is (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol.
What is the SMILES notation for (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol?
The canonical SMILES for (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol is C[C@H](c1ccc(-n2cnnc2)cc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol?
The InChIKey is DNIRAPPLJZSIEL-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-14(15-2-5-17(6-3-15)27-12-24-25-13-27)20(29,9-28-11-23-10-26-28)18-7-4-16(21)8-19(18)22/h2-8,10-14,29H,9H2,1H3/t14-,20+/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol?
(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol has a molecular weight of 396.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol is sourced from PubChem (CID 56992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).