3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile

C20H17F3N4O3 — CID 67109091

IUPAC3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
SMILESCc1ccc(C(CO)c2n[nH]c(=O)n2C)c(F)c1Oc1cc(C#N)cc(C(F)F)c1
InChIInChI=1S/C20H17F3N4O3/c1-10-3-4-14(15(9-28)19-25-26-20(29)27(19)2)16(21)17(10)30-13-6-11(8-24)5-12(7-13)18(22)23/h3-7,15,18,28H,9H2,1-2H3,(H,26,29)
InChIKeyKLWTYOCLTMPTBB-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.28
Rot. Bonds6

About 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile

3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile (PubChem CID 67109091) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
PubChem CID67109091
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
SMILESCc1ccc(C(CO)c2n[nH]c(=O)n2C)c(F)c1Oc1cc(C#N)cc(C(F)F)c1
InChIInChI=1S/C20H17F3N4O3/c1-10-3-4-14(15(9-28)19-25-26-20(29)27(19)2)16(21)17(10)30-13-6-11(8-24)5-12(7-13)18(22)23/h3-7,15,18,28H,9H2,1-2H3,(H,26,29)
InChIKeyKLWTYOCLTMPTBB-UHFFFAOYSA-N
XLogP3.28
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile
CID 69408806
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24886140

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile?
The IUPAC name of 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile (CID 67109091) is 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile is Cc1ccc(C(CO)c2n[nH]c(=O)n2C)c(F)c1Oc1cc(C#N)cc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile?
The InChIKey is KLWTYOCLTMPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-10-3-4-14(15(9-28)19-25-26-20(29)27(19)2)16(21)17(10)30-13-6-11(8-24)5-12(7-13)18(22)23/h3-7,15,18,28H,9H2,1-2H3,(H,26,29).
What are the key properties of 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile?
3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile has a molecular weight of 418.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile is sourced from PubChem (CID 67109091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).