1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one

C20H20F3N5O2 — CID 118411902

IUPAC1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c1-4-14-7-6-10-18(28-19(29)27(3)25-26-28)17(14)12-30-24-13(2)15-8-5-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyRNPDROCXLQMZEI-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118411902) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118411902
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c1-4-14-7-6-10-18(28-19(29)27(3)25-26-28)17(14)12-30-24-13(2)15-8-5-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyRNPDROCXLQMZEI-UHFFFAOYSA-N
XLogP3.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 118411902) is 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RNPDROCXLQMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-4-14-7-6-10-18(28-19(29)27(3)25-26-28)17(14)12-30-24-13(2)15-8-5-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 419.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).