(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H26F2N6O4S — CID 57232860

IUPAC(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCOCn1nc(S(C)(=O)=O)nc1-c1ccc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H26F2N6O4S/c1-4-36-15-32-22(29-23(30-32)37(3,34)35)18-7-5-17(6-8-18)16(2)24(33,12-31-14-27-13-28-31)20-10-9-19(25)11-21(20)26/h5-11,13-14,16,33H,4,12,15H2,1-3H3/t16-,24+/m1/s1
InChIKeyCGMVOJUMOXSEFT-GYCJOSAFSA-N
MW532.57 g/mol
LogP2.90
Rot. Bonds10

About (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 57232860) has the molecular formula C24H26F2N6O4S and a molecular weight of 532.57 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID57232860
Molecular FormulaC24H26F2N6O4S
Molecular Weight532.57 g/mol
Exact Mass532.17
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCOCn1nc(S(C)(=O)=O)nc1-c1ccc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H26F2N6O4S/c1-4-36-15-32-22(29-23(30-32)37(3,34)35)18-7-5-17(6-8-18)16(2)24(33,12-31-14-27-13-28-31)20-10-9-19(25)11-21(20)26/h5-11,13-14,16,33H,4,12,15H2,1-3H3/t16-,24+/m1/s1
InChIKeyCGMVOJUMOXSEFT-GYCJOSAFSA-N
XLogP2.90
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(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
(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
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(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
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
2-(2,4-difluorophenyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175025315
2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 57232860) is (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCOCn1nc(S(C)(=O)=O)nc1-c1ccc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is CGMVOJUMOXSEFT-GYCJOSAFSA-N. The full InChI is InChI=1S/C24H26F2N6O4S/c1-4-36-15-32-22(29-23(30-32)37(3,34)35)18-7-5-17(6-8-18)16(2)24(33,12-31-14-27-13-28-31)20-10-9-19(25)11-21(20)26/h5-11,13-14,16,33H,4,12,15H2,1-3H3/t16-,24+/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 532.57 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(ethoxymethyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 57232860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).