(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine

C18H18FN4O3PS — CID 46237603

IUPAC(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(F)cc1
InChIInChI=1S/C18H18FN4O3PS/c1-2-24-27(28,25-17-10-8-16(19)9-11-17)26-22-18(12-23-14-20-13-21-23)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3/b22-18+
InChIKeySSSCGOHKPIMWND-RELWKKBWSA-N
MW420.41 g/mol
LogP4.18
Rot. Bonds9

About (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine

(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine (PubChem CID 46237603) has the molecular formula C18H18FN4O3PS and a molecular weight of 420.41 g/mol. Its IUPAC name is (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine.

Molecular Properties

Compound Name(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
PubChem CID46237603
Molecular FormulaC18H18FN4O3PS
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
SMILESCCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(F)cc1
InChIInChI=1S/C18H18FN4O3PS/c1-2-24-27(28,25-17-10-8-16(19)9-11-17)26-22-18(12-23-14-20-13-21-23)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3/b22-18+
InChIKeySSSCGOHKPIMWND-RELWKKBWSA-N
XLogP4.18
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.18
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-[(2,4-dichlorophenoxy)-ethoxyphosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine
CID 46237851
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
CID 134130347
1-[(Z)-3-(2-chlorophenyl)-2-(4-fluorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10870725
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
CID 134130863
(4-fluorophenyl)-methyl-phenyl-(1,2,4-triazol-1-ylmethyl)silane
CID 70499020
(E)-1-[4-(4-chlorophenoxy)phenyl]-N-prop-2-ynoxy-2-(1,2,4-triazol-1-yl)ethanimine
CID 22815788
[4-(4-diethoxyphosphinothioyloxyphenyl)phenoxy]-diethoxy-sulfanylidene-λ5-phosphane
CID 134111736
4-(4-fluorophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
CID 66572646
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 25485657

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The IUPAC name of (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine (CID 46237603) is (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine.
What is the SMILES notation for (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The canonical SMILES for (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine is CCOP(=S)(O/N=C(\Cn1cncn1)c1ccccc1)Oc1ccc(F)cc1.
What is the InChIKey of (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
The InChIKey is SSSCGOHKPIMWND-RELWKKBWSA-N. The full InChI is InChI=1S/C18H18FN4O3PS/c1-2-24-27(28,25-17-10-8-16(19)9-11-17)26-22-18(12-23-14-20-13-21-23)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3/b22-18+.
What are the key properties of (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine?
(Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine has a molecular weight of 420.41 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[ethoxy-(4-fluorophenoxy)phosphinothioyl]oxy-1-phenyl-2-(1,2,4-triazol-1-yl)ethanimine is sourced from PubChem (CID 46237603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).