N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine

C15H15F5N4O2S — CID 4775709

IUPACN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine
SMILESCOc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1COCC(F)(F)F
InChIInChI=1S/C15H15F5N4O2S/c1-25-11-4-3-9(5-10(11)7-26-8-15(18,19)20)6-21-24-13(12(16)17)22-23-14(24)27-2/h3-6,12H,7-8H2,1-2H3
InChIKeyMEUMTKBSVHOACG-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.91
Rot. Bonds8

About N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine

N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine (PubChem CID 4775709) has the molecular formula C15H15F5N4O2S and a molecular weight of 410.37 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine
PubChem CID4775709
Molecular FormulaC15H15F5N4O2S
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine
SMILESCOc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1COCC(F)(F)F
InChIInChI=1S/C15H15F5N4O2S/c1-25-11-4-3-9(5-10(11)7-26-8-15(18,19)20)6-21-24-13(12(16)17)22-23-14(24)27-2/h3-6,12H,7-8H2,1-2H3
InChIKeyMEUMTKBSVHOACG-UHFFFAOYSA-N
XLogP3.91
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.91
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

(Z)-1-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51391149
(Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311211
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667
1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 5241700
(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311218
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methanimine
CID 6313158
1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 71834662
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 4866545
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
4-methoxy-3-(2,2,2-trifluoroethoxymethyl)aniline
CID 43134642
2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide
CID 46496635

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine?
The IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine (CID 4775709) is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine.
What is the SMILES notation for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine?
The canonical SMILES for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine is COc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1COCC(F)(F)F.
What is the InChIKey of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine?
The InChIKey is MEUMTKBSVHOACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4O2S/c1-25-11-4-3-9(5-10(11)7-26-8-15(18,19)20)6-21-24-13(12(16)17)22-23-14(24)27-2/h3-6,12H,7-8H2,1-2H3.
What are the key properties of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine?
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine has a molecular weight of 410.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine is sourced from PubChem (CID 4775709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).