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

C16H14Cl2N4O2S — CID 19587820

IUPAC(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-25-16-21-19-10-22(16)20-8-12-3-4-13(24-12)9-23-11-5-6-14(17)15(18)7-11/h3-8,10H,2,9H2,1H3/b20-8+
InChIKeyYCIHCQKFJJVLHP-DNTJNYDQSA-N
MW397.29 g/mol
LogP4.75
Rot. Bonds7

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

(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19587820) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID19587820
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-25-16-21-19-10-22(16)20-8-12-3-4-13(24-12)9-23-11-5-6-14(17)15(18)7-11/h3-8,10H,2,9H2,1H3/b20-8+
InChIKeyYCIHCQKFJJVLHP-DNTJNYDQSA-N
XLogP4.75
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.75
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-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 19587820) is (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCSc1nncn1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is YCIHCQKFJJVLHP-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-2-25-16-21-19-10-22(16)20-8-12-3-4-13(24-12)9-23-11-5-6-14(17)15(18)7-11/h3-8,10H,2,9H2,1H3/b20-8+.
What are the key properties of (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 397.29 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19587820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).