5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine

C6H7N7O2 — CID 171358723

IUPAC5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1cnc([N+](=O)[O-])c1-c1nc(N)n[nH]1
InChIInChI=1S/C6H7N7O2/c1-12-2-8-5(13(14)15)3(12)4-9-6(7)11-10-4/h2H,1H3,(H3,7,9,10,11)
InChIKeyJMUCYFACKZWBBG-UHFFFAOYSA-N
MW209.17 g/mol
LogP-0.30
Rot. Bonds2

About 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine

5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 171358723) has the molecular formula C6H7N7O2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID171358723
Molecular FormulaC6H7N7O2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1cnc([N+](=O)[O-])c1-c1nc(N)n[nH]1
InChIInChI=1S/C6H7N7O2/c1-12-2-8-5(13(14)15)3(12)4-9-6(7)11-10-4/h2H,1H3,(H3,7,9,10,11)
InChIKeyJMUCYFACKZWBBG-UHFFFAOYSA-N
XLogP-0.30
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
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 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine (CID 171358723) is 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine is Cn1cnc([N+](=O)[O-])c1-c1nc(N)n[nH]1.
What is the InChIKey of 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JMUCYFACKZWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N7O2/c1-12-2-8-5(13(14)15)3(12)4-9-6(7)11-10-4/h2H,1H3,(H3,7,9,10,11).
What are the key properties of 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine?
5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 209.17 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-5-nitroimidazol-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 171358723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).