5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole

C11H11N3O2S — CID 10634350

IUPAC5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccc(CSCc2cnc[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c15-14(16)11-3-1-9(2-4-11)6-17-7-10-5-12-8-13-10/h1-5,8H,6-7H2,(H,12,13)
InChIKeyWJAXPAQDGMLFRV-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.75
Rot. Bonds5

About 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole

5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole (PubChem CID 10634350) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole
PubChem CID10634350
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccc(CSCc2cnc[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c15-14(16)11-3-1-9(2-4-11)6-17-7-10-5-12-8-13-10/h1-5,8H,6-7H2,(H,12,13)
InChIKeyWJAXPAQDGMLFRV-UHFFFAOYSA-N
XLogP2.75
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole (CID 10634350) is 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole is O=[N+]([O-])c1ccc(CSCc2cnc[nH]2)cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole?
The InChIKey is WJAXPAQDGMLFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-14(16)11-3-1-9(2-4-11)6-17-7-10-5-12-8-13-10/h1-5,8H,6-7H2,(H,12,13).
What are the key properties of 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole?
5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole has a molecular weight of 249.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfanylmethyl]-1H-imidazole is sourced from PubChem (CID 10634350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).