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

C22H24F3N5O2 — CID 118411914

IUPAC1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O2/c1-4-5-11-19(16-9-7-10-17(13-16)22(23,24)25)26-32-14-18-15(2)8-6-12-20(18)30-21(31)29(3)27-28-30/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyDWQMUOMZXXOGTO-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.40
Rot. Bonds8

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

1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411914) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411914
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O2/c1-4-5-11-19(16-9-7-10-17(13-16)22(23,24)25)26-32-14-18-15(2)8-6-12-20(18)30-21(31)29(3)27-28-30/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyDWQMUOMZXXOGTO-UHFFFAOYSA-N
XLogP4.40
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.40
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-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118411914) is 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is DWQMUOMZXXOGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-4-5-11-19(16-9-7-10-17(13-16)22(23,24)25)26-32-14-18-15(2)8-6-12-20(18)30-21(31)29(3)27-28-30/h6-10,12-13H,4-5,11,14H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 447.46 g/mol, XLogP of 4.40, 8 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-[3-(trifluoromethyl)phenyl]pentylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).