1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

C20H20Cl3N3O4S — CID 3054935

IUPAC1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(SCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H19Cl3N2OS.HNO3/c21-15-2-5-17(6-3-15)27-11-1-10-26-20(13-25-9-8-24-14-25)18-7-4-16(22)12-19(18)23;2-1(3)4/h2-9,12,14,20H,1,10-11,13H2;(H,2,3,4)
InChIKeyILERVTWMPFBBRI-UHFFFAOYSA-N
MW504.82 g/mol
LogP6.44
Rot. Bonds9

About 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (PubChem CID 3054935) has the molecular formula C20H20Cl3N3O4S and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
PubChem CID3054935
Molecular FormulaC20H20Cl3N3O4S
Molecular Weight504.82 g/mol
Exact Mass503.02
IUPAC Name1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(SCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H19Cl3N2OS.HNO3/c21-15-2-5-17(6-3-15)27-11-1-10-26-20(13-25-9-8-24-14-25)18-7-4-16(22)12-19(18)23;2-1(3)4/h2-9,12,14,20H,1,10-11,13H2;(H,2,3,4)
InChIKeyILERVTWMPFBBRI-UHFFFAOYSA-N
XLogP6.44
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (CID 3054935) is 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is Clc1ccc(SCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The InChIKey is ILERVTWMPFBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2OS.HNO3/c21-15-2-5-17(6-3-15)27-11-1-10-26-20(13-25-9-8-24-14-25)18-7-4-16(22)12-19(18)23;2-1(3)4/h2-9,12,14,20H,1,10-11,13H2;(H,2,3,4).
What are the key properties of 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid has a molecular weight of 504.82 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is sourced from PubChem (CID 3054935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).