[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol

C9H11N5O3S — CID 66149847

IUPAC[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncc(CO)n1C
InChIInChI=1S/C9H11N5O3S/c1-12-5-11-7(14(16)17)8(12)18-9-10-3-6(4-15)13(9)2/h3,5,15H,4H2,1-2H3
InChIKeyKCUQCXUCMYUINB-UHFFFAOYSA-N
MW269.29 g/mol
LogP0.71
Rot. Bonds4

About [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol

[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol (PubChem CID 66149847) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
PubChem CID66149847
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncc(CO)n1C
InChIInChI=1S/C9H11N5O3S/c1-12-5-11-7(14(16)17)8(12)18-9-10-3-6(4-15)13(9)2/h3,5,15H,4H2,1-2H3
InChIKeyKCUQCXUCMYUINB-UHFFFAOYSA-N
XLogP0.71
TPSA99.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol?
The IUPAC name of [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol (CID 66149847) is [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol?
The canonical SMILES for [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol is Cn1cnc([N+](=O)[O-])c1Sc1ncc(CO)n1C.
What is the InChIKey of [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol?
The InChIKey is KCUQCXUCMYUINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c1-12-5-11-7(14(16)17)8(12)18-9-10-3-6(4-15)13(9)2/h3,5,15H,4H2,1-2H3.
What are the key properties of [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol?
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol has a molecular weight of 269.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol is sourced from PubChem (CID 66149847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).