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

C25H22F3N5O2 — CID 118411769

IUPAC1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O2/c1-16-8-7-11-23(33-24(34)32(3)30-31-33)21(16)15-35-29-17(2)19-12-13-20(18-9-5-4-6-10-18)22(14-19)25(26,27)28/h4-14H,15H2,1-3H3
InChIKeyUHGDTTMVGYLGEM-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.90
Rot. Bonds6

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

1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411769) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411769
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O2/c1-16-8-7-11-23(33-24(34)32(3)30-31-33)21(16)15-35-29-17(2)19-12-13-20(18-9-5-4-6-10-18)22(14-19)25(26,27)28/h4-14H,15H2,1-3H3
InChIKeyUHGDTTMVGYLGEM-UHFFFAOYSA-N
XLogP4.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.90
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118411769) is 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is UHGDTTMVGYLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-16-8-7-11-23(33-24(34)32(3)30-31-33)21(16)15-35-29-17(2)19-12-13-20(18-9-5-4-6-10-18)22(14-19)25(26,27)28/h4-14H,15H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 481.48 g/mol, XLogP of 4.90, 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-[4-phenyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).