2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H25F2N3O4S — CID 10837890

IUPAC2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCOCc1ccccc1
InChIInChI=1S/C22H25F2N3O4S/c1-21(2,32(29,30)11-10-31-13-17-6-4-3-5-7-17)22(28,14-27-16-25-15-26-27)19-9-8-18(23)12-20(19)24/h3-9,12,15-16,28H,10-11,13-14H2,1-2H3
InChIKeyRHEJPEGIXGWWAI-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.85
Rot. Bonds10

About 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 10837890) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID10837890
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCOCc1ccccc1
InChIInChI=1S/C22H25F2N3O4S/c1-21(2,32(29,30)11-10-31-13-17-6-4-3-5-7-17)22(28,14-27-16-25-15-26-27)19-9-8-18(23)12-20(19)24/h3-9,12,15-16,28H,10-11,13-14H2,1-2H3
InChIKeyRHEJPEGIXGWWAI-UHFFFAOYSA-N
XLogP2.85
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
CID 71188915
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 171811700

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 10837890) is 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCOCc1ccccc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is RHEJPEGIXGWWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-21(2,32(29,30)11-10-31-13-17-6-4-3-5-7-17)22(28,14-27-16-25-15-26-27)19-9-8-18(23)12-20(19)24/h3-9,12,15-16,28H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 465.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 10837890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).