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

C20H21FN6O2 — CID 121388721

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate
SMILESC/C(=N\N=C(/C)c1ccc(F)cc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H21FN6O2/c1-13-6-5-7-19(27-20(28)26(4)24-25-27)18(13)12-29-15(3)23-22-14(2)16-8-10-17(21)11-9-16/h5-11H,12H2,1-4H3/b22-14+,23-15+
InChIKeyXGGSIZVIOFFWRA-HOFJZWJUSA-N
MW396.43 g/mol
LogP2.77
Rot. Bonds5

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

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate (PubChem CID 121388721) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate
PubChem CID121388721
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate
SMILESC/C(=N\N=C(/C)c1ccc(F)cc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H21FN6O2/c1-13-6-5-7-19(27-20(28)26(4)24-25-27)18(13)12-29-15(3)23-22-14(2)16-8-10-17(21)11-9-16/h5-11H,12H2,1-4H3/b22-14+,23-15+
InChIKeyXGGSIZVIOFFWRA-HOFJZWJUSA-N
XLogP2.77
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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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]ethanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate (CID 121388721) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate is C/C(=N\N=C(/C)c1ccc(F)cc1)OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate?
The InChIKey is XGGSIZVIOFFWRA-HOFJZWJUSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-13-6-5-7-19(27-20(28)26(4)24-25-27)18(13)12-29-15(3)23-22-14(2)16-8-10-17(21)11-9-16/h5-11H,12H2,1-4H3/b22-14+,23-15+.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(4-fluorophenyl)ethylidene]ethanehydrazonate has a molecular weight of 396.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethanehydrazonate is sourced from PubChem (CID 121388721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).