2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole

C7H11N3O2S — CID 40571573

IUPAC2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole
SMILESCCCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c1-3-4-13-7-6(10(11)12)8-5(2)9-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyVKMLNEUTMLASHC-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.13
Rot. Bonds4

About 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole

2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole (PubChem CID 40571573) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole
PubChem CID40571573
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole
SMILESCCCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c1-3-4-13-7-6(10(11)12)8-5(2)9-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyVKMLNEUTMLASHC-UHFFFAOYSA-N
XLogP2.13
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole?
The IUPAC name of 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole (CID 40571573) is 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole.
What is the SMILES notation for 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole?
The canonical SMILES for 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole is CCCSc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole?
The InChIKey is VKMLNEUTMLASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-4-13-7-6(10(11)12)8-5(2)9-7/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole?
2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole has a molecular weight of 201.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole is sourced from PubChem (CID 40571573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).