1-benzyl-2-(4-nitrophenyl)sulfanylimidazole

C16H13N3O2S — CID 561240

IUPAC1-benzyl-2-(4-nitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2S/c20-19(21)14-6-8-15(9-7-14)22-16-17-10-11-18(16)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyCBINBXQSHWRCHQ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.99
Rot. Bonds5

About 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole

1-benzyl-2-(4-nitrophenyl)sulfanylimidazole (PubChem CID 561240) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-benzyl-2-(4-nitrophenyl)sulfanylimidazole
PubChem CID561240
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-benzyl-2-(4-nitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2S/c20-19(21)14-6-8-15(9-7-14)22-16-17-10-11-18(16)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyCBINBXQSHWRCHQ-UHFFFAOYSA-N
XLogP3.99
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole?
The IUPAC name of 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole (CID 561240) is 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole.
What is the SMILES notation for 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole?
The canonical SMILES for 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole is O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole?
The InChIKey is CBINBXQSHWRCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-19(21)14-6-8-15(9-7-14)22-16-17-10-11-18(16)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole?
1-benzyl-2-(4-nitrophenyl)sulfanylimidazole has a molecular weight of 311.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-nitrophenyl)sulfanylimidazole is sourced from PubChem (CID 561240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).