4-ethylsulfanyl-5-nitro-1H-imidazole

C5H7N3O2S — CID 119083278

IUPAC4-ethylsulfanyl-5-nitro-1H-imidazole
SMILESCCSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2S/c1-2-11-5-4(8(9)10)6-3-7-5/h3H,2H2,1H3,(H,6,7)
InChIKeyWCOZVLWPFOXEFY-UHFFFAOYSA-N
MW173.20 g/mol
LogP1.43
Rot. Bonds3

About 4-ethylsulfanyl-5-nitro-1H-imidazole

4-ethylsulfanyl-5-nitro-1H-imidazole (PubChem CID 119083278) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-ethylsulfanyl-5-nitro-1H-imidazole
PubChem CID119083278
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name4-ethylsulfanyl-5-nitro-1H-imidazole
SMILESCCSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2S/c1-2-11-5-4(8(9)10)6-3-7-5/h3H,2H2,1H3,(H,6,7)
InChIKeyWCOZVLWPFOXEFY-UHFFFAOYSA-N
XLogP1.43
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 51.43
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 4-ethylsulfanyl-5-nitro-1H-imidazole?
The IUPAC name of 4-ethylsulfanyl-5-nitro-1H-imidazole (CID 119083278) is 4-ethylsulfanyl-5-nitro-1H-imidazole.
What is the SMILES notation for 4-ethylsulfanyl-5-nitro-1H-imidazole?
The canonical SMILES for 4-ethylsulfanyl-5-nitro-1H-imidazole is CCSc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-ethylsulfanyl-5-nitro-1H-imidazole?
The InChIKey is WCOZVLWPFOXEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-2-11-5-4(8(9)10)6-3-7-5/h3H,2H2,1H3,(H,6,7).
What are the key properties of 4-ethylsulfanyl-5-nitro-1H-imidazole?
4-ethylsulfanyl-5-nitro-1H-imidazole has a molecular weight of 173.20 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5-nitro-1H-imidazole is sourced from PubChem (CID 119083278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).