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

C20H21FN6O3 — CID 121388723

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate
SMILESC/C(=N\N=C(/CO)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O3/c1-13-5-4-6-18(27-20(29)26(3)24-25-27)17(13)12-30-19(11-28)23-22-14(2)15-7-9-16(21)10-8-15/h4-10,28H,11-12H2,1-3H3/b22-14+,23-19+
InChIKeySRRRGBGCJNRBKD-OFMBYABZSA-N
MW412.43 g/mol
LogP1.75
Rot. Bonds6

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

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate (PubChem CID 121388723) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 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-hydroxyethanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate
PubChem CID121388723
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate
SMILESC/C(=N\N=C(/CO)OCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O3/c1-13-5-4-6-18(27-20(29)26(3)24-25-27)17(13)12-30-19(11-28)23-22-14(2)15-7-9-16(21)10-8-15/h4-10,28H,11-12H2,1-3H3/b22-14+,23-19+
InChIKeySRRRGBGCJNRBKD-OFMBYABZSA-N
XLogP1.75
TPSA106.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262029
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-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118411827
1-Methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411872
1,4-Dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one
CID 118411899
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

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-hydroxyethanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate (CID 121388723) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate.
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-hydroxyethanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate is C/C(=N\N=C(/CO)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-hydroxyethanehydrazonate?
The InChIKey is SRRRGBGCJNRBKD-OFMBYABZSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-13-5-4-6-18(27-20(29)26(3)24-25-27)17(13)12-30-19(11-28)23-22-14(2)15-7-9-16(21)10-8-15/h4-10,28H,11-12H2,1-3H3/b22-14+,23-19+.
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-hydroxyethanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]-2-hydroxyethanehydrazonate has a molecular weight of 412.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 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-hydroxyethanehydrazonate is sourced from PubChem (CID 121388723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).