1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole

C12H9F4N5O3S — CID 20713461

IUPAC1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOS(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H9F4N5O3S/c1-20-10(12(14,15)16)18-21(11(20)22)9-4-8(19-25(23)24-2)6(5-17)3-7(9)13/h3-4,19H,1-2H3
InChIKeyVWYVQEOIVDFTBY-UHFFFAOYSA-N
MW379.30 g/mol
LogP1.24
Rot. Bonds4

About 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole

1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 20713461) has the molecular formula C12H9F4N5O3S and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID20713461
Molecular FormulaC12H9F4N5O3S
Molecular Weight379.30 g/mol
Exact Mass379.04
IUPAC Name1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOS(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H9F4N5O3S/c1-20-10(12(14,15)16)18-21(11(20)22)9-4-8(19-25(23)24-2)6(5-17)3-7(9)13/h3-4,19H,1-2H3
InChIKeyVWYVQEOIVDFTBY-UHFFFAOYSA-N
XLogP1.24
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide
CID 19039308
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
CID 142031219
1-cyano-4,5-difluoro-2-(sulfinoamino)benzene
CID 18361903
5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 91226668
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
CID 59887674
N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 142080192
2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
CID 12040809
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole (CID 20713461) is 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole is COS(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is VWYVQEOIVDFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N5O3S/c1-20-10(12(14,15)16)18-21(11(20)22)9-4-8(19-25(23)24-2)6(5-17)3-7(9)13/h3-4,19H,1-2H3.
What are the key properties of 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole?
1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 379.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 20713461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).