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

C12H6F2N4OS — CID 12040809

IUPAC2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
SMILESCc1csc2nn(-c3cc(F)c(C#N)cc3F)c(=O)n12
InChIInChI=1S/C12H6F2N4OS/c1-6-5-20-11-16-18(12(19)17(6)11)10-3-8(13)7(4-15)2-9(10)14/h2-3,5H,1H3
InChIKeyPHZGZDVJJNBLKF-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.01
Rot. Bonds1

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

2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile (PubChem CID 12040809) has the molecular formula C12H6F2N4OS and a molecular weight of 292.27 g/mol. Its IUPAC name is 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
PubChem CID12040809
Molecular FormulaC12H6F2N4OS
Molecular Weight292.27 g/mol
Exact Mass292.02
IUPAC Name2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
SMILESCc1csc2nn(-c3cc(F)c(C#N)cc3F)c(=O)n12
InChIInChI=1S/C12H6F2N4OS/c1-6-5-20-11-16-18(12(19)17(6)11)10-3-8(13)7(4-15)2-9(10)14/h2-3,5H,1H3
InChIKeyPHZGZDVJJNBLKF-UHFFFAOYSA-N
XLogP2.01
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile with MolForge

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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
4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
CID 22078108
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
2,5-difluoro-4-(5-oxo-4H-pyrazol-1-yl)benzonitrile
CID 22392643
4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
CID 22235227
4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-hydroxybenzonitrile
CID 12040850
1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
CID 20713461
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
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
CID 17067347

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile (CID 12040809) is 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile is Cc1csc2nn(-c3cc(F)c(C#N)cc3F)c(=O)n12.
What is the InChIKey of 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile?
The InChIKey is PHZGZDVJJNBLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N4OS/c1-6-5-20-11-16-18(12(19)17(6)11)10-3-8(13)7(4-15)2-9(10)14/h2-3,5H,1H3.
What are the key properties of 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile?
2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile has a molecular weight of 292.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile is sourced from PubChem (CID 12040809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).