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

C13H12F4N4OS — CID 19588892

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F4N4OS/c1-2-23-13-20-19-11(10(14)15)21(13)18-7-8-3-5-9(6-4-8)22-12(16)17/h3-7,10,12H,2H2,1H3/b18-7+
InChIKeyUFNAWVDWMXLFMZ-CNHKJKLMSA-N
MW348.33 g/mol
LogP3.81
Rot. Bonds7

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

(E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 19588892) has the molecular formula C13H12F4N4OS and a molecular weight of 348.33 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
PubChem CID19588892
Molecular FormulaC13H12F4N4OS
Molecular Weight348.33 g/mol
Exact Mass348.07
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F4N4OS/c1-2-23-13-20-19-11(10(14)15)21(13)18-7-8-3-5-9(6-4-8)22-12(16)17/h3-7,10,12H,2H2,1H3/b18-7+
InChIKeyUFNAWVDWMXLFMZ-CNHKJKLMSA-N
XLogP3.81
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 19588892) is (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(C(F)F)n1/N=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is UFNAWVDWMXLFMZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H12F4N4OS/c1-2-23-13-20-19-11(10(14)15)21(13)18-7-8-3-5-9(6-4-8)22-12(16)17/h3-7,10,12H,2H2,1H3/b18-7+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
(E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 348.33 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 19588892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).