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

C20H20F3N5O2 — CID 118395127

IUPAC1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCn1nnn(-c2cccc(C)c2CON=C(C)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H20F3N5O2/c1-4-27-19(29)28(26-25-27)18-10-5-7-13(2)17(18)12-30-24-14(3)15-8-6-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyABVGGDVGRRMYQI-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.72
Rot. Bonds6

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

1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118395127) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118395127
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCn1nnn(-c2cccc(C)c2CON=C(C)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H20F3N5O2/c1-4-27-19(29)28(26-25-27)18-10-5-7-13(2)17(18)12-30-24-14(3)15-8-6-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyABVGGDVGRRMYQI-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118395127) is 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCn1nnn(-c2cccc(C)c2CON=C(C)c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ABVGGDVGRRMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-4-27-19(29)28(26-25-27)18-10-5-7-13(2)17(18)12-30-24-14(3)15-8-6-9-16(11-15)20(21,22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 419.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).