2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol

C17H19F6N3OS — CID 56979208

IUPAC2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol
SMILESCCC(SC(F)(F)C(F)F)C(C)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F6N3OS/c1-3-13(28-17(22,23)15(20)21)9(2)16(27,7-14-24-8-25-26-14)11-5-4-10(18)6-12(11)19/h4-6,8-9,13,15,27H,3,7H2,1-2H3,(H,24,25,26)
InChIKeyDYNIVPPAWDLHJH-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.52
Rot. Bonds9

About 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol

2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol (PubChem CID 56979208) has the molecular formula C17H19F6N3OS and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol
PubChem CID56979208
Molecular FormulaC17H19F6N3OS
Molecular Weight427.41 g/mol
Exact Mass427.12
IUPAC Name2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol
SMILESCCC(SC(F)(F)C(F)F)C(C)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F6N3OS/c1-3-13(28-17(22,23)15(20)21)9(2)16(27,7-14-24-8-25-26-14)11-5-4-10(18)6-12(11)19/h4-6,8-9,13,15,27H,3,7H2,1-2H3,(H,24,25,26)
InChIKeyDYNIVPPAWDLHJH-UHFFFAOYSA-N
XLogP4.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 9977059
2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 21147793
2-(2,4-Difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 23225889
1-phenyl-2-(1H-1,2,4-triazol-5-yl)-1-[1-(trifluoromethylsulfanyl)cyclopropyl]ethanol
CID 53947397
2-[(2R,3R)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]sulfanylpropane-1,3-diol
CID 53985047
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284508
[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284509
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
CID 54291226
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol
CID 54332915
(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol
CID 54453600
2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 54571944
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide
CID 56995282

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol (CID 56979208) is 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol is CCC(SC(F)(F)C(F)F)C(C)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol?
The InChIKey is DYNIVPPAWDLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3OS/c1-3-13(28-17(22,23)15(20)21)9(2)16(27,7-14-24-8-25-26-14)11-5-4-10(18)6-12(11)19/h4-6,8-9,13,15,27H,3,7H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol?
2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol has a molecular weight of 427.41 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol is sourced from PubChem (CID 56979208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).