(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine

C15H9Cl5N4O2S — CID 51851855

IUPAC(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nncn1/N=C\c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H9Cl5N4O2S/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-4,6H,5H2,1H3/b22-4-
InChIKeyPQETXUNHGDJIDX-OZDWGKQUSA-N
MW486.60 g/mol
LogP6.32
Rot. Bonds6

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

(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine (PubChem CID 51851855) has the molecular formula C15H9Cl5N4O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
PubChem CID51851855
Molecular FormulaC15H9Cl5N4O2S
Molecular Weight486.60 g/mol
Exact Mass483.89
IUPAC Name(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nncn1/N=C\c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H9Cl5N4O2S/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-4,6H,5H2,1H3/b22-4-
InChIKeyPQETXUNHGDJIDX-OZDWGKQUSA-N
XLogP6.32
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The IUPAC name of (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) is (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine.
What is the SMILES notation for (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The canonical SMILES for (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine is CSc1nncn1/N=C\c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The InChIKey is PQETXUNHGDJIDX-OZDWGKQUSA-N. The full InChI is InChI=1S/C15H9Cl5N4O2S/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-4,6H,5H2,1H3/b22-4-.
What are the key properties of (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine has a molecular weight of 486.60 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 51851855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).