1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole

C16H11Cl4N3O2S2 — CID 88753012

IUPAC1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole
SMILESO=[N+]([O-])c1ccc(SSc2ccc(Cl)cc2N2C=NCC2)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H11Cl4N3O2S2/c17-10-1-3-15(13(7-10)22-6-5-21-9-22)27-26-14-4-2-11(23(24)25)8-12(14)16(18,19)20/h1-4,7-9H,5-6H2
InChIKeyJHCBGBAEWBVKFM-UHFFFAOYSA-N
MW483.23 g/mol
LogP6.72
Rot. Bonds5

About 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole

1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole (PubChem CID 88753012) has the molecular formula C16H11Cl4N3O2S2 and a molecular weight of 483.23 g/mol. Its IUPAC name is 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole
PubChem CID88753012
Molecular FormulaC16H11Cl4N3O2S2
Molecular Weight483.23 g/mol
Exact Mass480.90
IUPAC Name1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole
SMILESO=[N+]([O-])c1ccc(SSc2ccc(Cl)cc2N2C=NCC2)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H11Cl4N3O2S2/c17-10-1-3-15(13(7-10)22-6-5-21-9-22)27-26-14-4-2-11(23(24)25)8-12(14)16(18,19)20/h1-4,7-9H,5-6H2
InChIKeyJHCBGBAEWBVKFM-UHFFFAOYSA-N
XLogP6.72
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.23
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
CID 12763563
1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
CID 20544206
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 23465361
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole?
The IUPAC name of 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole (CID 88753012) is 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole?
The canonical SMILES for 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole is O=[N+]([O-])c1ccc(SSc2ccc(Cl)cc2N2C=NCC2)c(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole?
The InChIKey is JHCBGBAEWBVKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O2S2/c17-10-1-3-15(13(7-10)22-6-5-21-9-22)27-26-14-4-2-11(23(24)25)8-12(14)16(18,19)20/h1-4,7-9H,5-6H2.
What are the key properties of 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole?
1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole has a molecular weight of 483.23 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole is sourced from PubChem (CID 88753012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).