1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol

C9H11FN6O3 — CID 25183524

IUPAC1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol
SMILESO=[N+]([O-])c1nccn1CC(O)c1cn(CC[18F])nn1
InChIInChI=1S/C9H11FN6O3/c10-1-3-15-5-7(12-13-15)8(17)6-14-4-2-11-9(14)16(18)19/h2,4-5,8,17H,1,3,6H2/i10-1
InChIKeyZTXTUNOFMWBTJN-LMANFOLPSA-N
MW269.23 g/mol
LogP0.09
Rot. Bonds6

About 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol

1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol (PubChem CID 25183524) has the molecular formula C9H11FN6O3 and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol
PubChem CID25183524
Molecular FormulaC9H11FN6O3
Molecular Weight269.23 g/mol
Exact Mass269.09
IUPAC Name1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol
SMILESO=[N+]([O-])c1nccn1CC(O)c1cn(CC[18F])nn1
InChIInChI=1S/C9H11FN6O3/c10-1-3-15-5-7(12-13-15)8(17)6-14-4-2-11-9(14)16(18)19/h2,4-5,8,17H,1,3,6H2/i10-1
InChIKeyZTXTUNOFMWBTJN-LMANFOLPSA-N
XLogP0.09
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.09
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'}

Analyze 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol?
The IUPAC name of 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol (CID 25183524) is 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol is O=[N+]([O-])c1nccn1CC(O)c1cn(CC[18F])nn1.
What is the InChIKey of 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol?
The InChIKey is ZTXTUNOFMWBTJN-LMANFOLPSA-N. The full InChI is InChI=1S/C9H11FN6O3/c10-1-3-15-5-7(12-13-15)8(17)6-14-4-2-11-9(14)16(18)19/h2,4-5,8,17H,1,3,6H2/i10-1.
What are the key properties of 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol?
1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol has a molecular weight of 269.23 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-(2-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 25183524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).