(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine

C18H17Cl2N4O3PS — CID 46237851

IUPAC(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N4O3PS/c1-2-25-28(29,26-18-9-8-15(19)10-16(18)20)27-23-17(11-24-13-21-12-22-24)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3/b23-17+
InChIKeyYGXFJUXUJVZVSL-HAVVHWLPSA-N
MW471.31 g/mol
LogP5.35
Rot. Bonds9

About (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine

(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine (PubChem CID 46237851) has the molecular formula C18H17Cl2N4O3PS and a molecular weight of 471.31 g/mol. Its IUPAC name is (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine.

Molecular Properties

Compound Name(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
PubChem CID46237851
Molecular FormulaC18H17Cl2N4O3PS
Molecular Weight471.31 g/mol
Exact Mass470.01
IUPAC Name(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N4O3PS/c1-2-25-28(29,26-18-9-8-15(19)10-16(18)20)27-23-17(11-24-13-21-12-22-24)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3/b23-17+
InChIKeyYGXFJUXUJVZVSL-HAVVHWLPSA-N
XLogP5.35
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
CID 46237603
(2,4-dichlorophenoxy)-ethoxy-methoxy-sulfanylidene-λ5-phosphane
CID 100976953
1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
CID 54287444
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine
CID 22815788
N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
CID 131632842
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
1-[(Z)-3-(2-chlorophenyl)-2-(4-chlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 15055164
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2,4-dichloro-1-[chloro(ethoxy)phosphoryl]oxybenzene
CID 13392474
3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54562193

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The IUPAC name of (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine (CID 46237851) is (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine.
What is the SMILES notation for (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The canonical SMILES for (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine is CCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The InChIKey is YGXFJUXUJVZVSL-HAVVHWLPSA-N. The full InChI is InChI=1S/C18H17Cl2N4O3PS/c1-2-25-28(29,26-18-9-8-15(19)10-16(18)20)27-23-17(11-24-13-21-12-22-24)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3/b23-17+.
What are the key properties of (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
(Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine has a molecular weight of 471.31 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine is sourced from PubChem (CID 46237851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).