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

C21H22F3N5O2 — CID 118411872

IUPAC1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2/c1-4-7-18(15-9-6-10-16(12-15)21(22,23)24)25-31-13-17-14(2)8-5-11-19(17)29-20(30)28(3)26-27-29/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyZSSJEPXIRGFYIV-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.01
Rot. Bonds7

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

1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411872) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411872
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2/c1-4-7-18(15-9-6-10-16(12-15)21(22,23)24)25-31-13-17-14(2)8-5-11-19(17)29-20(30)28(3)26-27-29/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyZSSJEPXIRGFYIV-UHFFFAOYSA-N
XLogP4.01
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.01
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]butylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118411872) is 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCCC(=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]butylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ZSSJEPXIRGFYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-4-7-18(15-9-6-10-16(12-15)21(22,23)24)25-31-13-17-14(2)8-5-11-19(17)29-20(30)28(3)26-27-29/h5-6,8-12H,4,7,13H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 433.43 g/mol, XLogP of 4.01, 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-[[1-[3-(trifluoromethyl)phenyl]butylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).