1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole

C17H12F3N3O2S — CID 1320969

IUPAC1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nccn1Cc1ccccc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)13-6-7-15(14(10-13)23(24)25)26-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXCLLUDWONYYKIY-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.01
Rot. Bonds5

About 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole

1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole (PubChem CID 1320969) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole.

Molecular Properties

Compound Name1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
PubChem CID1320969
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nccn1Cc1ccccc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)13-6-7-15(14(10-13)23(24)25)26-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXCLLUDWONYYKIY-UHFFFAOYSA-N
XLogP5.01
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.01
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-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The IUPAC name of 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole (CID 1320969) is 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole.
What is the SMILES notation for 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The canonical SMILES for 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The InChIKey is XCLLUDWONYYKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)13-6-7-15(14(10-13)23(24)25)26-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole has a molecular weight of 379.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole is sourced from PubChem (CID 1320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).