4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol

C21H18F2N6O2 — CID 135970796

IUPAC4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
SMILESOc1ccc(C=Cc2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H18F2N6O2/c22-16-4-7-18(19(23)9-16)21(31,10-28-13-24-12-26-28)11-29-14-25-20(27-29)8-3-15-1-5-17(30)6-2-15/h1-9,12-14,30-31H,10-11H2
InChIKeyBZMNPLWHWTZPCZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.61
Rot. Bonds7

About 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol

4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol (PubChem CID 135970796) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol.

Molecular Properties

Compound Name4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
PubChem CID135970796
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
SMILESOc1ccc(C=Cc2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H18F2N6O2/c22-16-4-7-18(19(23)9-16)21(31,10-28-13-24-12-26-28)11-29-14-25-20(27-29)8-3-15-1-5-17(30)6-2-15/h1-9,12-14,30-31H,10-11H2
InChIKeyBZMNPLWHWTZPCZ-UHFFFAOYSA-N
XLogP2.61
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 23052479
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[3-[2-(4-phenylphenyl)ethenyl]pyrrol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879726
2-(2,4-difluorophenyl)-1-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 6479275
1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
CID 59880302
(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
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
CID 167442156
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide
CID 67879661
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol
CID 171760001
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 71588647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol?
The IUPAC name of 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol (CID 135970796) is 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol.
What is the SMILES notation for 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol?
The canonical SMILES for 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol is Oc1ccc(C=Cc2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol?
The InChIKey is BZMNPLWHWTZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-16-4-7-18(19(23)9-16)21(31,10-28-13-24-12-26-28)11-29-14-25-20(27-29)8-3-15-1-5-17(30)6-2-15/h1-9,12-14,30-31H,10-11H2.
What are the key properties of 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol?
4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol has a molecular weight of 424.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol is sourced from PubChem (CID 135970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).