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

C18H16F3N5O2 — CID 118411805

IUPAC1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CO/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-12-5-3-8-16(26-17(27)25(2)23-24-26)15(12)11-28-22-10-13-6-4-7-14(9-13)18(19,20)21/h3-10H,11H2,1-2H3/b22-10+
InChIKeyADAMLIMGYJLZND-LSHDLFTRSA-N
MW391.35 g/mol
LogP2.84
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411805) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411805
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CO/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-12-5-3-8-16(26-17(27)25(2)23-24-26)15(12)11-28-22-10-13-6-4-7-14(9-13)18(19,20)21/h3-10H,11H2,1-2H3/b22-10+
InChIKeyADAMLIMGYJLZND-LSHDLFTRSA-N
XLogP2.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.84
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)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118411805) is 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1CO/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ADAMLIMGYJLZND-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-12-5-3-8-16(26-17(27)25(2)23-24-26)15(12)11-28-22-10-13-6-4-7-14(9-13)18(19,20)21/h3-10H,11H2,1-2H3/b22-10+.
What are the key properties of 1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 391.35 g/mol, XLogP of 2.84, 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)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).