2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine

C9H9N5O2S — CID 902029

IUPAC2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncccc1N
InChIInChI=1S/C9H9N5O2S/c1-13-5-12-7(14(15)16)9(13)17-8-6(10)3-2-4-11-8/h2-5H,10H2,1H3
InChIKeyVMAZUSNGCHGDOE-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.46
Rot. Bonds3

About 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine

2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine (PubChem CID 902029) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine.

Molecular Properties

Compound Name2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine
PubChem CID902029
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncccc1N
InChIInChI=1S/C9H9N5O2S/c1-13-5-12-7(14(15)16)9(13)17-8-6(10)3-2-4-11-8/h2-5H,10H2,1H3
InChIKeyVMAZUSNGCHGDOE-UHFFFAOYSA-N
XLogP1.46
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine?
The IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine (CID 902029) is 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine.
What is the SMILES notation for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine?
The canonical SMILES for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine is Cn1cnc([N+](=O)[O-])c1Sc1ncccc1N.
What is the InChIKey of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine?
The InChIKey is VMAZUSNGCHGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-13-5-12-7(14(15)16)9(13)17-8-6(10)3-2-4-11-8/h2-5H,10H2,1H3.
What are the key properties of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine?
2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine has a molecular weight of 251.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridin-3-amine is sourced from PubChem (CID 902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).