1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole

C11H8F3N3O2S — CID 732959

IUPAC1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2S/c1-16-6-15-9(17(18)19)10(16)20-8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3
InChIKeyRNESAZOMKXNVCG-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.50
Rot. Bonds3

About 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole

1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole (PubChem CID 732959) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
PubChem CID732959
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2S/c1-16-6-15-9(17(18)19)10(16)20-8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3
InChIKeyRNESAZOMKXNVCG-UHFFFAOYSA-N
XLogP3.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.50
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'}

Analyze 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 18095296
5-(2-chloro-6-methylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 15049820
4-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridine
CID 4249136
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861
3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
CID 34059052
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633722
4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
CID 25369450
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
CID 25058671
1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole
CID 18095202

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole?
The IUPAC name of 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole (CID 732959) is 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole.
What is the SMILES notation for 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole?
The canonical SMILES for 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole is Cn1cnc([N+](=O)[O-])c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole?
The InChIKey is RNESAZOMKXNVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-16-6-15-9(17(18)19)10(16)20-8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3.
What are the key properties of 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole?
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole has a molecular weight of 303.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole is sourced from PubChem (CID 732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).