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

C19H21ClN4O2S — CID 19589044

IUPAC(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nnc(C)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1
InChIInChI=1S/C19H21ClN4O2S/c1-5-27-19-23-22-14(4)24(19)21-10-15-6-7-16(26-15)11-25-17-8-12(2)18(20)13(3)9-17/h6-10H,5,11H2,1-4H3/b21-10+
InChIKeyHTCLDADNPRRPPU-UFFVCSGVSA-N
MW404.92 g/mol
LogP5.02
Rot. Bonds7

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

(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19589044) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
PubChem CID19589044
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nnc(C)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1
InChIInChI=1S/C19H21ClN4O2S/c1-5-27-19-23-22-14(4)24(19)21-10-15-6-7-16(26-15)11-25-17-8-12(2)18(20)13(3)9-17/h6-10H,5,11H2,1-4H3/b21-10+
InChIKeyHTCLDADNPRRPPU-UFFVCSGVSA-N
XLogP5.02
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.02
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-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851586
(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-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 19588941
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
CID 51851676
(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-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine
CID 51851583
(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-[(2,4-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
(Z)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851637

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (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) is (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine is CCSc1nnc(C)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1.
What is the InChIKey of (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is HTCLDADNPRRPPU-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-5-27-19-23-22-14(4)24(19)21-10-15-6-7-16(26-15)11-25-17-8-12(2)18(20)13(3)9-17/h6-10H,5,11H2,1-4H3/b21-10+.
What are the key properties of (E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 404.92 g/mol, XLogP of 5.02, 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-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19589044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).