2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole

C11H10BrN3O2S — CID 121224515

IUPAC2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1SCc1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2S/c1-14-10(15(16)17)6-13-11(14)18-7-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3
InChIKeyACCWGNJBYSICKU-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole

2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole (PubChem CID 121224515) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole
PubChem CID121224515
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1SCc1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2S/c1-14-10(15(16)17)6-13-11(14)18-7-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3
InChIKeyACCWGNJBYSICKU-UHFFFAOYSA-N
XLogP3.38
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.38
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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Related Compounds

5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
CID 2987174
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
CID 62402351
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
3-benzylsulfanyl-5-bromo-2-nitropyridine
CID 164858730
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164323

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole (CID 121224515) is 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole?
The InChIKey is ACCWGNJBYSICKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-14-10(15(16)17)6-13-11(14)18-7-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole?
2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole has a molecular weight of 328.19 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole is sourced from PubChem (CID 121224515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).