1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole

C8H9FN6O2 — CID 25183525

IUPAC1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
SMILESO=[N+]([O-])c1nccn1Cc1cn(CC[18F])nn1
InChIInChI=1S/C8H9FN6O2/c9-1-3-14-6-7(11-12-14)5-13-4-2-10-8(13)15(16)17/h2,4,6H,1,3,5H2/i9-1
InChIKeyREDNYVMNIXZUDI-RVRFMXCPSA-N
MW239.20 g/mol
LogP0.40
Rot. Bonds5

About 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole

1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole (PubChem CID 25183525) has the molecular formula C8H9FN6O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
PubChem CID25183525
Molecular FormulaC8H9FN6O2
Molecular Weight239.20 g/mol
Exact Mass239.08
IUPAC Name1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
SMILESO=[N+]([O-])c1nccn1Cc1cn(CC[18F])nn1
InChIInChI=1S/C8H9FN6O2/c9-1-3-14-6-7(11-12-14)5-13-4-2-10-8(13)15(16)17/h2,4,6H,1,3,5H2/i9-1
InChIKeyREDNYVMNIXZUDI-RVRFMXCPSA-N
XLogP0.40
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.40
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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Related Compounds

Flortanidazole (18F)
CID 25183380
1-(2-Fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 59511060
1-(2-Fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
CID 71453181
1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
CID 71456706
3-fluoro-2-(4-((2-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-1-ol
CID 59511063
N-methyl-1-(1-methyltriazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
CID 126796372
N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 57540205
1-Fluoro-3-(4-((2-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-2-ol
CID 59511056
1-Fluoro-4-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butane-2,3-diol
CID 71055150
3-fluoro-2-(4-((4-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-1-ol
CID 72707120
3-Fluoro-2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
CID 90022079
3-Fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
CID 90022296

Frequently Asked Questions

What is the IUPAC name of 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole (CID 25183525) is 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole is O=[N+]([O-])c1nccn1Cc1cn(CC[18F])nn1.
What is the InChIKey of 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
The InChIKey is REDNYVMNIXZUDI-RVRFMXCPSA-N. The full InChI is InChI=1S/C8H9FN6O2/c9-1-3-14-6-7(11-12-14)5-13-4-2-10-8(13)15(16)17/h2,4,6H,1,3,5H2/i9-1.
What are the key properties of 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole?
1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole has a molecular weight of 239.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-(18F)fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 25183525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).