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

C6H6N4O2S — CID 3066575

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile
SMILESCc1nc(SCC#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H6N4O2S/c1-4-8-5(10(11)12)6(9-4)13-3-2-7/h3H2,1H3,(H,8,9)
InChIKeyVZSGONQDUWUESD-UHFFFAOYSA-N
MW198.21 g/mol
LogP1.24
Rot. Bonds3

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

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile (PubChem CID 3066575) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile
PubChem CID3066575
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile
SMILESCc1nc(SCC#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H6N4O2S/c1-4-8-5(10(11)12)6(9-4)13-3-2-7/h3H2,1H3,(H,8,9)
InChIKeyVZSGONQDUWUESD-UHFFFAOYSA-N
XLogP1.24
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile (CID 3066575) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile is Cc1nc(SCC#N)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile?
The InChIKey is VZSGONQDUWUESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S/c1-4-8-5(10(11)12)6(9-4)13-3-2-7/h3H2,1H3,(H,8,9).
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile has a molecular weight of 198.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 3066575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).