2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol

C27H22F6N6O+2 — CID 54771600

IUPAC2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol
SMILESOC(Cn1c[n+](Cc2ccc(F)cc2F)cn1)(Cn1c[n+](Cc2ccc(F)cc2F)cn1)c1ccc(F)cc1F
InChIInChI=1S/C27H22F6N6O/c28-20-3-1-18(24(31)7-20)10-36-14-34-38(16-36)12-27(40,23-6-5-22(30)9-26(23)33)13-39-17-37(15-35-39)11-19-2-4-21(29)8-25(19)32/h1-9,14-17,40H,10-13H2/q+2
InChIKeyYDMXCBJIMAARLE-UHFFFAOYSA-N
MW560.50 g/mol
LogP3.17
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol

2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol (PubChem CID 54771600) has the molecular formula C27H22F6N6O+2 and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol
PubChem CID54771600
Molecular FormulaC27H22F6N6O+2
Molecular Weight560.50 g/mol
Exact Mass560.17
IUPAC Name2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol
SMILESOC(Cn1c[n+](Cc2ccc(F)cc2F)cn1)(Cn1c[n+](Cc2ccc(F)cc2F)cn1)c1ccc(F)cc1F
InChIInChI=1S/C27H22F6N6O/c28-20-3-1-18(24(31)7-20)10-36-14-34-38(16-36)12-27(40,23-6-5-22(30)9-26(23)33)13-39-17-37(15-35-39)11-19-2-4-21(29)8-25(19)32/h1-9,14-17,40H,10-13H2/q+2
InChIKeyYDMXCBJIMAARLE-UHFFFAOYSA-N
XLogP3.17
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride
CID 54771605
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(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
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
CID 11133512
[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
CID 153297648
[1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
CID 153297656
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-(4-ethylpiperazin-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 135209019
[4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide
CID 173309128
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
1-[(2,4-difluorophenyl)methyl]pyrazin-1-ium
CID 139736917
6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 56673283

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol (CID 54771600) is 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol is OC(Cn1c[n+](Cc2ccc(F)cc2F)cn1)(Cn1c[n+](Cc2ccc(F)cc2F)cn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol?
The InChIKey is YDMXCBJIMAARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N6O/c28-20-3-1-18(24(31)7-20)10-36-14-34-38(16-36)12-27(40,23-6-5-22(30)9-26(23)33)13-39-17-37(15-35-39)11-19-2-4-21(29)8-25(19)32/h1-9,14-17,40H,10-13H2/q+2.
What are the key properties of 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol?
2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol has a molecular weight of 560.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,3-bis[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]propan-2-ol is sourced from PubChem (CID 54771600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).