4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile

C24H17F3N6O2 — CID 166650000

IUPAC4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccc(C(Cn2cncn2)(N=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C24H17F3N6O2/c1-16-2-8-20(21(25)10-16)23(32-34,13-33-15-29-14-31-33)24(26,27)22-9-7-19(12-30-22)35-18-5-3-17(11-28)4-6-18/h2-10,12,14-15H,13H2,1H3
InChIKeyCNIBZGKOZKZVRW-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.24
Rot. Bonds8

About 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile

4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 166650000) has the molecular formula C24H17F3N6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
PubChem CID166650000
Molecular FormulaC24H17F3N6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccc(C(Cn2cncn2)(N=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C24H17F3N6O2/c1-16-2-8-20(21(25)10-16)23(32-34,13-33-15-29-14-31-33)24(26,27)22-9-7-19(12-30-22)35-18-5-3-17(11-28)4-6-18/h2-10,12,14-15H,13H2,1H3
InChIKeyCNIBZGKOZKZVRW-UHFFFAOYSA-N
XLogP5.24
TPSA106.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile with MolForge

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Related Compounds

deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
CID 159486155
4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
CID 134524236
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 134523884
4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
CID 145315236
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 123542030
butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
CID 142354805
[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 171811700
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
2-[5-(4-cyanophenoxy)-2-pyridinyl]-2,2-difluoroacetic acid
CID 146400075
4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile
CID 160749814
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157330326
5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
CID 90189051

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (CID 166650000) is 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is Cc1ccc(C(Cn2cncn2)(N=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1.
What is the InChIKey of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?
The InChIKey is CNIBZGKOZKZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2/c1-16-2-8-20(21(25)10-16)23(32-34,13-33-15-29-14-31-33)24(26,27)22-9-7-19(12-30-22)35-18-5-3-17(11-28)4-6-18/h2-10,12,14-15H,13H2,1H3.
What are the key properties of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?
4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 478.43 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 166650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).