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

C18H16F3N5O2 — CID 161119733

IUPAC4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nn[nH]c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-11-5-3-8-16(26-17(27)22-24-25-26)15(11)10-28-23-12(2)13-6-4-7-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25,27)
InChIKeyUKUFUWZVSIPFLE-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.22
Rot. Bonds5

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

4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 161119733) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID161119733
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nn[nH]c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-11-5-3-8-16(26-17(27)22-24-25-26)15(11)10-28-23-12(2)13-6-4-7-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25,27)
InChIKeyUKUFUWZVSIPFLE-UHFFFAOYSA-N
XLogP3.22
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4H-1,2,4-triazol-3-one
CID 152751574
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
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-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
4-[3-cyclopropyl-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
CID 136928848

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one (CID 161119733) is 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nn[nH]c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is UKUFUWZVSIPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-11-5-3-8-16(26-17(27)22-24-25-26)15(11)10-28-23-12(2)13-6-4-7-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25,27).
What are the key properties of 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 391.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 161119733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).