1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid

C20H20Cl3N3O4S — CID 70638499

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
SMILESClc1ccc(CSC(COCc2ccc(Cl)cc2Cl)Cn2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H19Cl3N2OS.HNO3/c21-17-4-1-15(2-5-17)13-27-19(10-25-8-7-24-14-25)12-26-11-16-3-6-18(22)9-20(16)23;2-1(3)4/h1-9,14,19H,10-13H2;(H,2,3,4)
InChIKeyFPXDVTPLYIJWTJ-UHFFFAOYSA-N
MW504.82 g/mol
LogP6.01
Rot. Bonds9

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid

1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid (PubChem CID 70638499) has the molecular formula C20H20Cl3N3O4S and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
PubChem CID70638499
Molecular FormulaC20H20Cl3N3O4S
Molecular Weight504.82 g/mol
Exact Mass503.02
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
SMILESClc1ccc(CSC(COCc2ccc(Cl)cc2Cl)Cn2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H19Cl3N2OS.HNO3/c21-17-4-1-15(2-5-17)13-27-19(10-25-8-7-24-14-25)12-26-11-16-3-6-18(22)9-20(16)23;2-1(3)4/h1-9,14,19H,10-13H2;(H,2,3,4)
InChIKeyFPXDVTPLYIJWTJ-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 172777535
1-[3-(4-chlorophenoxy)-2-[(3,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638827
1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 76963410
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 70595520
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 57345777

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid (CID 70638499) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid is Clc1ccc(CSC(COCc2ccc(Cl)cc2Cl)Cn2ccnc2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid?
The InChIKey is FPXDVTPLYIJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2OS.HNO3/c21-17-4-1-15(2-5-17)13-27-19(10-25-8-7-24-14-25)12-26-11-16-3-6-18(22)9-20(16)23;2-1(3)4/h1-9,14,19H,10-13H2;(H,2,3,4).
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid?
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid has a molecular weight of 504.82 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid is sourced from PubChem (CID 70638499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).