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

C14H14F4N4O2S — CID 19587858

IUPAC(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H14F4N4O2S/c1-3-25-14-21-20-12(11(15)16)22(14)19-7-8-4-5-9(24-13(17)18)10(6-8)23-2/h4-7,11,13H,3H2,1-2H3/b19-7+
InChIKeySMRBODFSBRVWJW-FBCYGCLPSA-N
MW378.35 g/mol
LogP3.82
Rot. Bonds8

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

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 19587858) has the molecular formula C14H14F4N4O2S and a molecular weight of 378.35 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
PubChem CID19587858
Molecular FormulaC14H14F4N4O2S
Molecular Weight378.35 g/mol
Exact Mass378.08
IUPAC Name(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H14F4N4O2S/c1-3-25-14-21-20-12(11(15)16)22(14)19-7-8-4-5-9(24-13(17)18)10(6-8)23-2/h4-7,11,13H,3H2,1-2H3/b19-7+
InChIKeySMRBODFSBRVWJW-FBCYGCLPSA-N
XLogP3.82
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.82
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-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 19587858) is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(C(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-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is SMRBODFSBRVWJW-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H14F4N4O2S/c1-3-25-14-21-20-12(11(15)16)22(14)19-7-8-4-5-9(24-13(17)18)10(6-8)23-2/h4-7,11,13H,3H2,1-2H3/b19-7+.
What are the key properties of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 378.35 g/mol, XLogP of 3.82, 8 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-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 19587858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).