1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole

C9H11FN6O2 — CID 71456706

IUPAC1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
SMILESCc1cnc([N+](=O)[O-])n1Cc1cn(CC[18F])nn1
InChIInChI=1S/C9H11FN6O2/c1-7-4-11-9(16(17)18)15(7)6-8-5-14(3-2-10)13-12-8/h4-5H,2-3,6H2,1H3/i10-1
InChIKeyYSZBTBOQNVASGA-LMANFOLPSA-N
MW253.23 g/mol
LogP0.71
Rot. Bonds5

About 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole

1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole (PubChem CID 71456706) has the molecular formula C9H11FN6O2 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
PubChem CID71456706
Molecular FormulaC9H11FN6O2
Molecular Weight253.23 g/mol
Exact Mass253.10
IUPAC Name1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole
SMILESCc1cnc([N+](=O)[O-])n1Cc1cn(CC[18F])nn1
InChIInChI=1S/C9H11FN6O2/c1-7-4-11-9(16(17)18)15(7)6-8-5-14(3-2-10)13-12-8/h4-5H,2-3,6H2,1H3/i10-1
InChIKeyYSZBTBOQNVASGA-LMANFOLPSA-N
XLogP0.71
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.71
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-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole (CID 71456706) is 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole is Cc1cnc([N+](=O)[O-])n1Cc1cn(CC[18F])nn1.
What is the InChIKey of 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole?
The InChIKey is YSZBTBOQNVASGA-LMANFOLPSA-N. The full InChI is InChI=1S/C9H11FN6O2/c1-7-4-11-9(16(17)18)15(7)6-8-5-14(3-2-10)13-12-8/h4-5H,2-3,6H2,1H3/i10-1.
What are the key properties of 1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole?
1-(2-(18F)fluoroethyl)-4-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole has a molecular weight of 253.23 g/mol, XLogP of 0.71, 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-[(5-methyl-2-nitroimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 71456706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).