4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile

C12H11F2N5O — CID 22078108

IUPAC4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
SMILESCc1nn(-c2cc(F)c(C#N)cc2F)c(=O)n1N(C)C
InChIInChI=1S/C12H11F2N5O/c1-7-16-18(12(20)19(7)17(2)3)11-5-9(13)8(6-15)4-10(11)14/h4-5H,1-3H3
InChIKeyIQTOOTYAAWDLJE-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.69
Rot. Bonds2

About 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile

4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile (PubChem CID 22078108) has the molecular formula C12H11F2N5O and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
PubChem CID22078108
Molecular FormulaC12H11F2N5O
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
SMILESCc1nn(-c2cc(F)c(C#N)cc2F)c(=O)n1N(C)C
InChIInChI=1S/C12H11F2N5O/c1-7-16-18(12(20)19(7)17(2)3)11-5-9(13)8(6-15)4-10(11)14/h4-5H,1-3H3
InChIKeyIQTOOTYAAWDLJE-UHFFFAOYSA-N
XLogP0.69
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
CID 22078110
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-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
CID 22235227
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
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
4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
CID 10936040
4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile
CID 153404366
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide
CID 12040825
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile (CID 22078108) is 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile is Cc1nn(-c2cc(F)c(C#N)cc2F)c(=O)n1N(C)C.
What is the InChIKey of 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile?
The InChIKey is IQTOOTYAAWDLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O/c1-7-16-18(12(20)19(7)17(2)3)11-5-9(13)8(6-15)4-10(11)14/h4-5H,1-3H3.
What are the key properties of 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile?
4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile has a molecular weight of 279.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 22078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).