1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one

C19H15F6N5O2 — CID 118411827

IUPAC1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CO/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H15F6N5O2/c1-11-5-3-8-15(30-17(31)29(2)27-28-30)14(11)10-32-26-16(19(23,24)25)12-6-4-7-13(9-12)18(20,21)22/h3-9H,10H2,1-2H3/b26-16+
InChIKeyCNCYZFNYJQGKBQ-WGOQTCKBSA-N
MW459.35 g/mol
LogP3.78
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411827) has the molecular formula C19H15F6N5O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411827
Molecular FormulaC19H15F6N5O2
Molecular Weight459.35 g/mol
Exact Mass459.11
IUPAC Name1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CO/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H15F6N5O2/c1-11-5-3-8-15(30-17(31)29(2)27-28-30)14(11)10-32-26-16(19(23,24)25)12-6-4-7-13(9-12)18(20,21)22/h3-9H,10H2,1-2H3/b26-16+
InChIKeyCNCYZFNYJQGKBQ-WGOQTCKBSA-N
XLogP3.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.78
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-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one (CID 118411827) is 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1CO/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is CNCYZFNYJQGKBQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C19H15F6N5O2/c1-11-5-3-8-15(30-17(31)29(2)27-28-30)14(11)10-32-26-16(19(23,24)25)12-6-4-7-13(9-12)18(20,21)22/h3-9H,10H2,1-2H3/b26-16+.
What are the key properties of 1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 459.35 g/mol, XLogP of 3.78, 5 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-[[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).