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

C7H11N3O4S — CID 3100200

IUPAC3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
SMILESCc1nc(SCC(O)CO)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H11N3O4S/c1-4-8-6(10(13)14)7(9-4)15-3-5(12)2-11/h5,11-12H,2-3H2,1H3,(H,8,9)
InChIKeyAWINWOPSZIVRLW-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.07
Rot. Bonds5

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

3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol (PubChem CID 3100200) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
PubChem CID3100200
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
SMILESCc1nc(SCC(O)CO)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H11N3O4S/c1-4-8-6(10(13)14)7(9-4)15-3-5(12)2-11/h5,11-12H,2-3H2,1H3,(H,8,9)
InChIKeyAWINWOPSZIVRLW-UHFFFAOYSA-N
XLogP0.07
TPSA112.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol (CID 3100200) is 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol is Cc1nc(SCC(O)CO)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol?
The InChIKey is AWINWOPSZIVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-4-8-6(10(13)14)7(9-4)15-3-5(12)2-11/h5,11-12H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol?
3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol has a molecular weight of 233.25 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 3100200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).