1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

C17H15ClF2N4O2S — CID 3461362

IUPAC1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(COc2c(C)cccc2Cl)o1
InChIInChI=1S/C17H15ClF2N4O2S/c1-10-4-3-5-13(18)14(10)25-9-12-7-6-11(26-12)8-21-24-16(15(19)20)22-23-17(24)27-2/h3-8,15H,9H2,1-2H3
InChIKeyQJODQOZHBFEGNV-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.95
Rot. Bonds7

About 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 3461362) has the molecular formula C17H15ClF2N4O2S and a molecular weight of 412.85 g/mol. Its IUPAC name is 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
PubChem CID3461362
Molecular FormulaC17H15ClF2N4O2S
Molecular Weight412.85 g/mol
Exact Mass412.06
IUPAC Name1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(COc2c(C)cccc2Cl)o1
InChIInChI=1S/C17H15ClF2N4O2S/c1-10-4-3-5-13(18)14(10)25-9-12-7-6-11(26-12)8-21-24-16(15(19)20)22-23-17(24)27-2/h3-8,15H,9H2,1-2H3
InChIKeyQJODQOZHBFEGNV-UHFFFAOYSA-N
XLogP4.95
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.95
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-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51851565
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-(phenoxymethyl)furan-2-yl]methanimine
CID 19588821
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
(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
(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 19588941
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
CID 51851676
(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
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
CID 4712834
(Z)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51851534
(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)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 3461362) is 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is CSc1nnc(C(F)F)n1N=Cc1ccc(COc2c(C)cccc2Cl)o1.
What is the InChIKey of 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is QJODQOZHBFEGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2S/c1-10-4-3-5-13(18)14(10)25-9-12-7-6-11(26-12)8-21-24-16(15(19)20)22-23-17(24)27-2/h3-8,15H,9H2,1-2H3.
What are the key properties of 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 412.85 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 3461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).