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

C16H15BrN4O2S — CID 19589034

IUPAC(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C16H15BrN4O2S/c1-2-24-16-20-18-11-21(16)19-9-14-7-8-15(23-14)10-22-13-5-3-12(17)4-6-13/h3-9,11H,2,10H2,1H3/b19-9+
InChIKeyBGSSCCCHLPPTPP-DJKKODMXSA-N
MW407.29 g/mol
LogP4.21
Rot. Bonds7

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

(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19589034) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID19589034
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C16H15BrN4O2S/c1-2-24-16-20-18-11-21(16)19-9-14-7-8-15(23-14)10-22-13-5-3-12(17)4-6-13/h3-9,11H,2,10H2,1H3/b19-9+
InChIKeyBGSSCCCHLPPTPP-DJKKODMXSA-N
XLogP4.21
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 19589034) is (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is BGSSCCCHLPPTPP-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c1-2-24-16-20-18-11-21(16)19-9-14-7-8-15(23-14)10-22-13-5-3-12(17)4-6-13/h3-9,11H,2,10H2,1H3/b19-9+.
What are the key properties of (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 407.29 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19589034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).