(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

C12H11F3N4O3S — CID 139222752

IUPAC(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(C(F)(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C12H11F3N4O3S/c1-22-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)23(2,20)21/h3-7H,1-2H3/b16-7+
InChIKeyOPMMIUNZCILJLP-FRKPEAEDSA-N
MW348.31 g/mol
LogP1.59
Rot. Bonds4

About (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222752) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID139222752
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(C(F)(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C12H11F3N4O3S/c1-22-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)23(2,20)21/h3-7H,1-2H3/b16-7+
InChIKeyOPMMIUNZCILJLP-FRKPEAEDSA-N
XLogP1.59
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4964024
(3,5-Dimethyl-[1,2,4]triazol-4-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 6861738
(E)-1-(4-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 24311111
(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222742
(E)-1-(4-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222751
(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222764
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)-2-propen-1-imine
CID 2868471
3-ethyl-6-(5-fluoro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 45796755
N-{(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-3-(ethylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 19587824
N-{(E)-1-[4-(Difluoromethoxy)-3-methoxyphenyl]methylidene}-N-[3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-YL]amine
CID 19587858
N-{(E)-[4-(difluoromethoxy)phenyl]methylidene}-3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 19588892
N-{(E)-1-[4-(Difluoromethoxy)-3-methoxyphenyl]methylidene}-N-[3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-YL]amine
CID 19588961

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (CID 139222752) is (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is COc1ccccc1/C=N/n1c(C(F)(F)F)nnc1S(C)(=O)=O.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is OPMMIUNZCILJLP-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-22-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)23(2,20)21/h3-7H,1-2H3/b16-7+.
What are the key properties of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 348.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).