2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile

C11H9F2N5O — CID 22078110

IUPAC2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
SMILESCNn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H9F2N5O/c1-6-16-18(11(19)17(6)15-2)10-4-8(12)7(5-14)3-9(10)13/h3-4,15H,1-2H3
InChIKeyCOSJYEVZLBRSJM-UHFFFAOYSA-N
MW265.22 g/mol
LogP0.67
Rot. Bonds2

About 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile

2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 22078110) has the molecular formula C11H9F2N5O and a molecular weight of 265.22 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
PubChem CID22078110
Molecular FormulaC11H9F2N5O
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
SMILESCNn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H9F2N5O/c1-6-16-18(11(19)17(6)15-2)10-4-8(12)7(5-14)3-9(10)13/h3-4,15H,1-2H3
InChIKeyCOSJYEVZLBRSJM-UHFFFAOYSA-N
XLogP0.67
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
CID 22078108
2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
CID 12040809
2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
CID 22235236
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
CID 22235227
2,5-difluoro-4-(5-oxo-4H-pyrazol-1-yl)benzonitrile
CID 22392643
1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
CID 20713461
4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-hydroxybenzonitrile
CID 12040850
2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 142449315
N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 142080192
4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
CID 10936040
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile (CID 22078110) is 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile is CNn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is COSJYEVZLBRSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O/c1-6-16-18(11(19)17(6)15-2)10-4-8(12)7(5-14)3-9(10)13/h3-4,15H,1-2H3.
What are the key properties of 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile?
2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 265.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 22078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).