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

C18H16F3N5O2 — CID 154038493

IUPAC1-methyl-4-[3-methyl-2-[[(Z)-[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-YVNNLAQVSA-N
MW391.35 g/mol
LogP2.84
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 154038493) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID154038493
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name1-methyl-4-[3-methyl-2-[[(Z)-[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-YVNNLAQVSA-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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Related Compounds

1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
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-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
CID 140694618
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 142723539
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 154038493) is 1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[(Z)-[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-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ADAMLIMGYJLZND-YVNNLAQVSA-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-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[(Z)-[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-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 154038493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).