3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile

C7H8N4O2S — CID 3030903

IUPAC3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile
SMILESCc1nc(SCCC#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H8N4O2S/c1-5-9-6(11(12)13)7(10-5)14-4-2-3-8/h2,4H2,1H3,(H,9,10)
InChIKeyOADGSVVRRZRAQN-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.63
Rot. Bonds4

About 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile

3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile (PubChem CID 3030903) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile
PubChem CID3030903
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile
SMILESCc1nc(SCCC#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H8N4O2S/c1-5-9-6(11(12)13)7(10-5)14-4-2-3-8/h2,4H2,1H3,(H,9,10)
InChIKeyOADGSVVRRZRAQN-UHFFFAOYSA-N
XLogP1.63
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile (CID 3030903) is 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile is Cc1nc(SCCC#N)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile?
The InChIKey is OADGSVVRRZRAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c1-5-9-6(11(12)13)7(10-5)14-4-2-3-8/h2,4H2,1H3,(H,9,10).
What are the key properties of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile?
3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile has a molecular weight of 212.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 3030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).