1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

C19H18F3N5O2 — CID 154025432

IUPAC1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N\OCc1cccc(C)c1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-6-4-8-15(17(12)27-18(28)26(3)24-25-27)11-29-23-13(2)14-7-5-9-16(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13+
InChIKeyKIOCDDQAMDXHIN-YDZHTSKRSA-N
MW405.38 g/mol
LogP3.23
Rot. Bonds5

About 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 154025432) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID154025432
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N\OCc1cccc(C)c1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-6-4-8-15(17(12)27-18(28)26(3)24-25-27)11-29-23-13(2)14-7-5-9-16(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13+
InChIKeyKIOCDDQAMDXHIN-YDZHTSKRSA-N
XLogP3.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.23
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-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
CID 140694618
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4H-1,2,4-triazol-3-one
CID 152751574
4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
CID 161119733
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 154025432) is 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is C/C(=N\OCc1cccc(C)c1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is KIOCDDQAMDXHIN-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-12-6-4-8-15(17(12)27-18(28)26(3)24-25-27)11-29-23-13(2)14-7-5-9-16(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13+.
What are the key properties of 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 405.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 154025432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).