(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H24F4N6O2S2 — CID 54205825

IUPAC(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESO[C@@](CCSSCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F4N6O2S2/c25-17-1-3-19(21(27)9-17)23(35,11-33-15-29-13-31-33)5-7-37-38-8-6-24(36,12-34-16-30-14-32-34)20-4-2-18(26)10-22(20)28/h1-4,9-10,13-16,35-36H,5-8,11-12H2/t23-,24-/m0/s1
InChIKeyPSKCLFJLAVFDTI-ZEQRLZLVSA-N
MW568.62 g/mol
LogP4.06
Rot. Bonds13

About (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54205825) has the molecular formula C24H24F4N6O2S2 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID54205825
Molecular FormulaC24H24F4N6O2S2
Molecular Weight568.62 g/mol
Exact Mass568.13
IUPAC Name(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESO[C@@](CCSSCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F4N6O2S2/c25-17-1-3-19(21(27)9-17)23(35,11-33-15-29-13-31-33)5-7-37-38-8-6-24(36,12-34-16-30-14-32-34)20-4-2-18(26)10-22(20)28/h1-4,9-10,13-16,35-36H,5-8,11-12H2/t23-,24-/m0/s1
InChIKeyPSKCLFJLAVFDTI-ZEQRLZLVSA-N
XLogP4.06
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
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CID 11121337
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171345060
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
CID 136657226
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
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
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
(2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride
CID 67780347
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54205825) is (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is O[C@@](CCSSCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is PSKCLFJLAVFDTI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24F4N6O2S2/c25-17-1-3-19(21(27)9-17)23(35,11-33-15-29-13-31-33)5-7-37-38-8-6-24(36,12-34-16-30-14-32-34)20-4-2-18(26)10-22(20)28/h1-4,9-10,13-16,35-36H,5-8,11-12H2/t23-,24-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 568.62 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54205825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).