1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid

C19H18Cl3N3O4S — CID 70604132

IUPAC1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid
SMILESClc1ccc(CSCOC(Cl)(Cc2ccc(Cl)cc2)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2OS.HNO3/c20-17-5-1-15(2-6-17)11-19(22,24-10-9-23-13-24)25-14-26-12-16-3-7-18(21)8-4-16;2-1(3)4/h1-10,13H,11-12,14H2;(H,2,3,4)
InChIKeyQGSGRAYXXSPQCD-UHFFFAOYSA-N
MW490.80 g/mol
LogP5.84
Rot. Bonds8

About 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid

1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid (PubChem CID 70604132) has the molecular formula C19H18Cl3N3O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid
PubChem CID70604132
Molecular FormulaC19H18Cl3N3O4S
Molecular Weight490.80 g/mol
Exact Mass489.01
IUPAC Name1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid
SMILESClc1ccc(CSCOC(Cl)(Cc2ccc(Cl)cc2)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H17Cl3N2OS.HNO3/c20-17-5-1-15(2-6-17)11-19(22,24-10-9-23-13-24)25-14-26-12-16-3-7-18(21)8-4-16;2-1(3)4/h1-10,13H,11-12,14H2;(H,2,3,4)
InChIKeyQGSGRAYXXSPQCD-UHFFFAOYSA-N
XLogP5.84
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid
CID 70604268
1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 69082730
1-chloro-2-(4-chlorophenyl)-1-imidazol-1-ylethanol
CID 70530603
1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methoxyphenyl)propan-2-ol;nitric acid
CID 70550149
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638499
1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 88723666
1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole
CID 171987031
1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 172777535
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 57345777
1-[3-(4-chlorophenoxy)-2-[(3,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638827

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid?
The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid (CID 70604132) is 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid.
What is the SMILES notation for 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid?
The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid is Clc1ccc(CSCOC(Cl)(Cc2ccc(Cl)cc2)n2ccnc2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid?
The InChIKey is QGSGRAYXXSPQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2OS.HNO3/c20-17-5-1-15(2-6-17)11-19(22,24-10-9-23-13-24)25-14-26-12-16-3-7-18(21)8-4-16;2-1(3)4/h1-10,13H,11-12,14H2;(H,2,3,4).
What are the key properties of 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid?
1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid has a molecular weight of 490.80 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid is sourced from PubChem (CID 70604132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).