[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate

C21H23FN6O3S — CID 121388724

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate
SMILESC/C(=N\N=C(/CS(C)=O)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-14-6-5-7-19(28-21(29)27(3)25-26-28)18(14)12-31-20(13-32(4)30)24-23-15(2)16-8-10-17(22)11-9-16/h5-11H,12-13H2,1-4H3/b23-15+,24-20+
InChIKeyKFNSIBXRNYHJJW-OJMJSWISSA-N
MW458.52 g/mol
LogP2.13
Rot. Bonds7

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate (PubChem CID 121388724) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate
PubChem CID121388724
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate
SMILESC/C(=N\N=C(/CS(C)=O)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-14-6-5-7-19(28-21(29)27(3)25-26-28)18(14)12-31-20(13-32(4)30)24-23-15(2)16-8-10-17(22)11-9-16/h5-11H,12-13H2,1-4H3/b23-15+,24-20+
InChIKeyKFNSIBXRNYHJJW-OJMJSWISSA-N
XLogP2.13
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90192754
1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279045
1-Methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-Ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118395127
1-Methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411872
1-[3-Ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118411902
1-Methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411914
1-Methyl-4-[3-methyl-2-[[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411922
1-[2-[[(Z)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411950
1-[2-[[1-[3-(Difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411960
1-[2-[[1-(3,4-Difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118412013
1-Methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412036

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate (CID 121388724) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate is C/C(=N\N=C(/CS(C)=O)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)cc1.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate?
The InChIKey is KFNSIBXRNYHJJW-OJMJSWISSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-14-6-5-7-19(28-21(29)27(3)25-26-28)18(14)12-31-20(13-32(4)30)24-23-15(2)16-8-10-17(22)11-9-16/h5-11H,12-13H2,1-4H3/b23-15+,24-20+.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate has a molecular weight of 458.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-methylsulfinylethanehydrazonate is sourced from PubChem (CID 121388724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).