1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole

C7H8N6O2 — CID 58090788

IUPAC1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
SMILES[2H]Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C7H8N6O2/c1-11-4-6(9-10-11)5-12-3-2-8-7(12)13(14)15/h2-4H,5H2,1H3/i1D
InChIKeyAXDIQVKTKWACNI-MICDWDOJSA-N
MW209.19 g/mol
LogP-0.03
Rot. Bonds4

About 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole

1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole (PubChem CID 58090788) has the molecular formula C7H8N6O2 and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
PubChem CID58090788
Molecular FormulaC7H8N6O2
Molecular Weight209.19 g/mol
Exact Mass209.08
IUPAC Name1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
SMILES[2H]Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C7H8N6O2/c1-11-4-6(9-10-11)5-12-3-2-8-7(12)13(14)15/h2-4H,5H2,1H3/i1D
InChIKeyAXDIQVKTKWACNI-MICDWDOJSA-N
XLogP-0.03
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
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 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole (CID 58090788) is 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole is [2H]Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The InChIKey is AXDIQVKTKWACNI-MICDWDOJSA-N. The full InChI is InChI=1S/C7H8N6O2/c1-11-4-6(9-10-11)5-12-3-2-8-7(12)13(14)15/h2-4H,5H2,1H3/i1D.
What are the key properties of 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole has a molecular weight of 209.19 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 58090788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).