1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole

C14H15F4N3O2S — CID 71188915

IUPAC1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
SMILESCCS(=O)(=O)C(F)(F)C(C)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H15F4N3O2S/c1-3-24(22,23)14(17,18)13(2,7-21-9-19-8-20-21)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3
InChIKeyVIPIPNDFDBURND-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole

1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole (PubChem CID 71188915) has the molecular formula C14H15F4N3O2S and a molecular weight of 365.35 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
PubChem CID71188915
Molecular FormulaC14H15F4N3O2S
Molecular Weight365.35 g/mol
Exact Mass365.08
IUPAC Name1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
SMILESCCS(=O)(=O)C(F)(F)C(C)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H15F4N3O2S/c1-3-24(22,23)14(17,18)13(2,7-21-9-19-8-20-21)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3
InChIKeyVIPIPNDFDBURND-UHFFFAOYSA-N
XLogP2.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
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
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
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
(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-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole (CID 71188915) is 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole is CCS(=O)(=O)C(F)(F)C(C)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole?
The InChIKey is VIPIPNDFDBURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O2S/c1-3-24(22,23)14(17,18)13(2,7-21-9-19-8-20-21)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole?
1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole has a molecular weight of 365.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole is sourced from PubChem (CID 71188915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).