2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate

C16H17F4N3O5S — CID 19593122

IUPAC2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
SMILESCOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)S(=O)(=O)CCOC(C)=O
InChIInChI=1S/C16H17F4N3O5S/c1-11(24)28-5-6-29(25,26)16(19,20)15(27-2,8-23-10-21-9-22-23)13-4-3-12(17)7-14(13)18/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyIFUTYQINCSGULQ-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.67
Rot. Bonds9

About 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate

2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate (PubChem CID 19593122) has the molecular formula C16H17F4N3O5S and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
PubChem CID19593122
Molecular FormulaC16H17F4N3O5S
Molecular Weight439.39 g/mol
Exact Mass439.08
IUPAC Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
SMILESCOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)S(=O)(=O)CCOC(C)=O
InChIInChI=1S/C16H17F4N3O5S/c1-11(24)28-5-6-29(25,26)16(19,20)15(27-2,8-23-10-21-9-22-23)13-4-3-12(17)7-14(13)18/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyIFUTYQINCSGULQ-UHFFFAOYSA-N
XLogP1.67
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
CID 71188915
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
CID 10089691
2-(2,4-difluorophenyl)-3-methyl-3-(2-phenylmethoxyethylsulfonyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10837890
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
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
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate (CID 19593122) is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate is COC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)S(=O)(=O)CCOC(C)=O.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate?
The InChIKey is IFUTYQINCSGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O5S/c1-11(24)28-5-6-29(25,26)16(19,20)15(27-2,8-23-10-21-9-22-23)13-4-3-12(17)7-14(13)18/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate?
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate has a molecular weight of 439.39 g/mol, XLogP of 1.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate is sourced from PubChem (CID 19593122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).