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

C22H24F3N5O2 — CID 118459384

IUPAC1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O2/c1-14(2)11-19(16-8-6-9-17(12-16)22(23,24)25)26-32-13-18-15(3)7-5-10-20(18)30-21(31)29(4)27-28-30/h5-10,12,14H,11,13H2,1-4H3
InChIKeyBFJUKJNTKQEHRH-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.26
Rot. Bonds7

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

1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118459384) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118459384
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O2/c1-14(2)11-19(16-8-6-9-17(12-16)22(23,24)25)26-32-13-18-15(3)7-5-10-20(18)30-21(31)29(4)27-28-30/h5-10,12,14H,11,13H2,1-4H3
InChIKeyBFJUKJNTKQEHRH-UHFFFAOYSA-N
XLogP4.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.26
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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Related Compounds

1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-methyl-4-[3-methylsulfanyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412040
1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154038493
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one
CID 118411899
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
CID 140694618
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
CID 161119733
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one (CID 118459384) is 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is BFJUKJNTKQEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-14(2)11-19(16-8-6-9-17(12-16)22(23,24)25)26-32-13-18-15(3)7-5-10-20(18)30-21(31)29(4)27-28-30/h5-10,12,14H,11,13H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 447.46 g/mol, XLogP of 4.26, 7 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-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118459384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).