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

C17H17ClN4O2S — CID 19589020

IUPAC(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2cccc(Cl)c2C)o1
InChIInChI=1S/C17H17ClN4O2S/c1-3-25-17-21-19-11-22(17)20-9-13-7-8-14(24-13)10-23-16-6-4-5-15(18)12(16)2/h4-9,11H,3,10H2,1-2H3/b20-9+
InChIKeyRQOZRLNQXHSOBX-AWQFTUOYSA-N
MW376.87 g/mol
LogP4.41
Rot. Bonds7

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

(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19589020) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID19589020
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1/N=C/c1ccc(COc2cccc(Cl)c2C)o1
InChIInChI=1S/C17H17ClN4O2S/c1-3-25-17-21-19-11-22(17)20-9-13-7-8-14(24-13)10-23-16-6-4-5-15(18)12(16)2/h4-9,11H,3,10H2,1-2H3/b20-9+
InChIKeyRQOZRLNQXHSOBX-AWQFTUOYSA-N
XLogP4.41
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19587820
(Z)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 29098104
(E)-1-[5-[(4-bromophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19589034
(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588842
(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
(Z)-1-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51851565
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580890
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
(Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine
CID 51851583

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 19589020) is (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCSc1nncn1/N=C/c1ccc(COc2cccc(Cl)c2C)o1.
What is the InChIKey of (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is RQOZRLNQXHSOBX-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-3-25-17-21-19-11-22(17)20-9-13-7-8-14(24-13)10-23-16-6-4-5-15(18)12(16)2/h4-9,11H,3,10H2,1-2H3/b20-9+.
What are the key properties of (E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 376.87 g/mol, XLogP of 4.41, 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-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19589020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).