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

C20H20F3N5O2 — CID 118412036

IUPAC1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c1-4-17(14-9-5-6-10-16(14)20(21,22)23)24-30-12-15-13(2)8-7-11-18(15)28-19(29)27(3)25-26-28/h5-11H,4,12H2,1-3H3
InChIKeyAETFJQQHGWPZIT-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.62
Rot. Bonds6

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

1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118412036) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118412036
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c1-4-17(14-9-5-6-10-16(14)20(21,22)23)24-30-12-15-13(2)8-7-11-18(15)28-19(29)27(3)25-26-28/h5-11H,4,12H2,1-3H3
InChIKeyAETFJQQHGWPZIT-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118412036) is 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is AETFJQQHGWPZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-4-17(14-9-5-6-10-16(14)20(21,22)23)24-30-12-15-13(2)8-7-11-18(15)28-19(29)27(3)25-26-28/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 419.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118412036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).