1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole

C11H11N3O2S — CID 712605

IUPAC1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole
SMILESCn1ccnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-13-7-6-12-11(13)17-8-9-2-4-10(5-3-9)14(15)16/h2-7H,8H2,1H3
InChIKeyDHENTHFHRBNJQZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.62
Rot. Bonds4

About 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole

1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole (PubChem CID 712605) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole
PubChem CID712605
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole
SMILESCn1ccnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-13-7-6-12-11(13)17-8-9-2-4-10(5-3-9)14(15)16/h2-7H,8H2,1H3
InChIKeyDHENTHFHRBNJQZ-UHFFFAOYSA-N
XLogP2.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.62
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-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole?
The IUPAC name of 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole (CID 712605) is 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole.
What is the SMILES notation for 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole?
The canonical SMILES for 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole is Cn1ccnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole?
The InChIKey is DHENTHFHRBNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-13-7-6-12-11(13)17-8-9-2-4-10(5-3-9)14(15)16/h2-7H,8H2,1H3.
What are the key properties of 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole?
1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole has a molecular weight of 249.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazole is sourced from PubChem (CID 712605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).