(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C16H14ClFN4O2S — CID 51851586

IUPAC(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C)n1/N=C\c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C16H14ClFN4O2S/c1-10-20-21-16(25-2)22(10)19-8-12-4-5-13(24-12)9-23-15-6-3-11(18)7-14(15)17/h3-8H,9H2,1-2H3/b19-8-
InChIKeyMPSUDLYJVZKWGW-UWVJOHFNSA-N
MW380.83 g/mol
LogP4.16
Rot. Bonds6

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

(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 51851586) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID51851586
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C)n1/N=C\c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C16H14ClFN4O2S/c1-10-20-21-16(25-2)22(10)19-8-12-4-5-13(24-12)9-23-15-6-3-11(18)7-14(15)17/h3-8H,9H2,1-2H3/b19-8-
InChIKeyMPSUDLYJVZKWGW-UWVJOHFNSA-N
XLogP4.16
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.16
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

(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
(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-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
CID 51851676
(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
(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-[(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-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 3461362
(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588944
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-(phenoxymethyl)furan-2-yl]methanimine
CID 19588821
(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 (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (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) is (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CSc1nnc(C)n1/N=C\c1ccc(COc2ccc(F)cc2Cl)o1.
What is the InChIKey of (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is MPSUDLYJVZKWGW-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c1-10-20-21-16(25-2)22(10)19-8-12-4-5-13(24-12)9-23-15-6-3-11(18)7-14(15)17/h3-8H,9H2,1-2H3/b19-8-.
What are the key properties of (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 380.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 51851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).