(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine

C14H16F2N4O2S — CID 19587824

IUPAC(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nnc(C)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H16F2N4O2S/c1-4-23-14-19-18-9(2)20(14)17-8-10-5-6-11(22-13(15)16)12(7-10)21-3/h5-8,13H,4H2,1-3H3/b17-8+
InChIKeyLYIXMLHJJSSIPX-CAOOACKPSA-N
MW342.37 g/mol
LogP3.19
Rot. Bonds7

About (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19587824) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
PubChem CID19587824
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nnc(C)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H16F2N4O2S/c1-4-23-14-19-18-9(2)20(14)17-8-10-5-6-11(22-13(15)16)12(7-10)21-3/h5-8,13H,4H2,1-3H3/b17-8+
InChIKeyLYIXMLHJJSSIPX-CAOOACKPSA-N
XLogP3.19
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine (CID 19587824) is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine is CCSc1nnc(C)n1/N=C/c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is LYIXMLHJJSSIPX-CAOOACKPSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-4-23-14-19-18-9(2)20(14)17-8-10-5-6-11(22-13(15)16)12(7-10)21-3/h5-8,13H,4H2,1-3H3/b17-8+.
What are the key properties of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 342.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19587824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).