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

C11H8F3N3O2S — CID 7301569

IUPAC1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESCn1ccnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2S/c1-16-5-4-15-10(16)20-9-3-2-7(11(12,13)14)6-8(9)17(18)19/h2-6H,1H3
InChIKeyMHFACGGHYDOUFF-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.50
Rot. Bonds3

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

1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole (PubChem CID 7301569) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole.

Molecular Properties

Compound Name1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
PubChem CID7301569
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
SMILESCn1ccnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2S/c1-16-5-4-15-10(16)20-9-3-2-7(11(12,13)14)6-8(9)17(18)19/h2-6H,1H3
InChIKeyMHFACGGHYDOUFF-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'}

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Related Compounds

4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 684607
4-(1-Methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
CID 4780881
1-benzyl-2-[(2,4-dinitrophenyl)thio]-1H-imidazole
CID 2850095
1-methyl-2-[(4-nitrobenzyl)thio]-1H-imidazole
CID 712605
1-Methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
Imidazole, 1-benzyl-2-(4-nitrophenyl)thio-
CID 561240
1-Methyl-2-[(3-nitrophenyl)methylthio]imidazole
CID 4218969
1-benzyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-imidazole
CID 1320969
1-Benzyl-2-(2-nitrophenyl)sulfanylimidazole
CID 2832944
1-methyl-2-[(4-nitrophenyl)thio]-1H-imidazole
CID 877679
1-Methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 4541208
1-Methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
CID 9264772

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The IUPAC name of 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole (CID 7301569) is 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole.
What is the SMILES notation for 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The canonical SMILES for 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole is Cn1ccnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
The InChIKey is MHFACGGHYDOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-16-5-4-15-10(16)20-9-3-2-7(11(12,13)14)6-8(9)17(18)19/h2-6H,1H3.
What are the key properties of 1-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole?
1-methyl-2-[2-nitro-4-(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-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole is sourced from PubChem (CID 7301569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).