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

C14H13F5N4O2S — CID 19588961

IUPAC(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H13F5N4O2S/c1-3-26-13-22-21-11(14(17,18)19)23(13)20-7-8-4-5-9(25-12(15)16)10(6-8)24-2/h4-7,12H,3H2,1-2H3/b20-7+
InChIKeyWZLJONDYMVTSSP-IFRROFPPSA-N
MW396.34 g/mol
LogP3.90
Rot. Bonds7

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

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 19588961) has the molecular formula C14H13F5N4O2S and a molecular weight of 396.34 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID19588961
Molecular FormulaC14H13F5N4O2S
Molecular Weight396.34 g/mol
Exact Mass396.07
IUPAC Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H13F5N4O2S/c1-3-26-13-22-21-11(14(17,18)19)23(13)20-7-8-4-5-9(25-12(15)16)10(6-8)24-2/h4-7,12H,3H2,1-2H3/b20-7+
InChIKeyWZLJONDYMVTSSP-IFRROFPPSA-N
XLogP3.90
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.90
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-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (CID 19588961) is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(C(F)(F)F)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-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is WZLJONDYMVTSSP-IFRROFPPSA-N. The full InChI is InChI=1S/C14H13F5N4O2S/c1-3-26-13-22-21-11(14(17,18)19)23(13)20-7-8-4-5-9(25-12(15)16)10(6-8)24-2/h4-7,12H,3H2,1-2H3/b20-7+.
What are the key properties of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 396.34 g/mol, XLogP of 3.90, 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-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 19588961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).