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

C16H15BrN4O2S — CID 29098104

IUPAC(Z)-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-OCKHKDLRSA-N
MW407.29 g/mol
LogP4.21
Rot. Bonds7

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

(Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 29098104) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID29098104
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name(Z)-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-OCKHKDLRSA-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 (Z)-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

Related Compounds

(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19589034
(E)-1-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19587820
(Z)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851637
(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588944
(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19589020
methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
CID 71834204
(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
CID 51851855
methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
CID 51388907
(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588842
acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
CID 91962015
(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
CID 19589044
(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 5404537

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 29098104) is (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-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 (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is BGSSCCCHLPPTPP-OCKHKDLRSA-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 (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-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 (Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 29098104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).