1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one

C19H14ClF6N5O2 — CID 140694618

IUPAC1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
SMILESC/C(=N\OCc1c(Cl)cccc1-n1nnn(C)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N5O2/c1-10(11-6-12(18(21,22)23)8-13(7-11)19(24,25)26)27-33-9-14-15(20)4-3-5-16(14)31-17(32)30(2)28-29-31/h3-8H,9H2,1-2H3/b27-10+
InChIKeyIZPWPUNLONBFHX-YPXUMCKCSA-N
MW493.80 g/mol
LogP4.60
Rot. Bonds5

About 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one

1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one (PubChem CID 140694618) has the molecular formula C19H14ClF6N5O2 and a molecular weight of 493.80 g/mol. Its IUPAC name is 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
PubChem CID140694618
Molecular FormulaC19H14ClF6N5O2
Molecular Weight493.80 g/mol
Exact Mass493.07
IUPAC Name1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
SMILESC/C(=N\OCc1c(Cl)cccc1-n1nnn(C)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N5O2/c1-10(11-6-12(18(21,22)23)8-13(7-11)19(24,25)26)27-33-9-14-15(20)4-3-5-16(14)31-17(32)30(2)28-29-31/h3-8H,9H2,1-2H3/b27-10+
InChIKeyIZPWPUNLONBFHX-YPXUMCKCSA-N
XLogP4.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 54.60
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'}

Analyze 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
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-[3-cyclopropyl-2-[(1-naphthalen-2-ylethylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 123796101
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one (CID 140694618) is 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one is C/C(=N\OCc1c(Cl)cccc1-n1nnn(C)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one?
The InChIKey is IZPWPUNLONBFHX-YPXUMCKCSA-N. The full InChI is InChI=1S/C19H14ClF6N5O2/c1-10(11-6-12(18(21,22)23)8-13(7-11)19(24,25)26)27-33-9-14-15(20)4-3-5-16(14)31-17(32)30(2)28-29-31/h3-8H,9H2,1-2H3/b27-10+.
What are the key properties of 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one?
1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one has a molecular weight of 493.80 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140694618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).