1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid

C19H17Cl4N3O3S — CID 172777535

IUPAC1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H16Cl4N2S.HNO3/c20-14-4-1-13(2-5-14)3-6-16(11-25-8-7-24-12-25)26-19-17(22)9-15(21)10-18(19)23;2-1(3)4/h1-2,4-5,7-10,12,16H,3,6,11H2;(H,2,3,4)
InChIKeyNUPGSBWOMTZBND-UHFFFAOYSA-N
MW509.24 g/mol
LogP6.94
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid

1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid (PubChem CID 172777535) has the molecular formula C19H17Cl4N3O3S and a molecular weight of 509.24 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
PubChem CID172777535
Molecular FormulaC19H17Cl4N3O3S
Molecular Weight509.24 g/mol
Exact Mass506.97
IUPAC Name1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H16Cl4N2S.HNO3/c20-14-4-1-13(2-5-14)3-6-16(11-25-8-7-24-12-25)26-19-17(22)9-15(21)10-18(19)23;2-1(3)4/h1-2,4-5,7-10,12,16H,3,6,11H2;(H,2,3,4)
InChIKeyNUPGSBWOMTZBND-UHFFFAOYSA-N
XLogP6.94
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.24
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 57345777
1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
CID 162180732
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
CID 173353595
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638499
1-[3-(4-chlorophenoxy)-2-[(3,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638827
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 76963410
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 70595520
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid (CID 172777535) is 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid is Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
The InChIKey is NUPGSBWOMTZBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N2S.HNO3/c20-14-4-1-13(2-5-14)3-6-16(11-25-8-7-24-12-25)26-19-17(22)9-15(21)10-18(19)23;2-1(3)4/h1-2,4-5,7-10,12,16H,3,6,11H2;(H,2,3,4).
What are the key properties of 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid?
1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid has a molecular weight of 509.24 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid is sourced from PubChem (CID 172777535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).