3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol

C9H11FN6O3 — CID 25183380

IUPAC3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1nccn1Cc1cn(C(CO)C[18F])nn1
InChIInChI=1S/C9H11FN6O3/c10-3-8(6-17)15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2/i10-1
InChIKeyZSSPATINHRVRTN-LMANFOLPSA-N
MW269.23 g/mol
LogP-0.07
Rot. Bonds6

About 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol

3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol (PubChem CID 25183380) has the molecular formula C9H11FN6O3 and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
PubChem CID25183380
Molecular FormulaC9H11FN6O3
Molecular Weight269.23 g/mol
Exact Mass269.09
IUPAC Name3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1nccn1Cc1cn(C(CO)C[18F])nn1
InChIInChI=1S/C9H11FN6O3/c10-3-8(6-17)15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2/i10-1
InChIKeyZSSPATINHRVRTN-LMANFOLPSA-N
XLogP-0.07
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 ≤ 5-0.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol (CID 25183380) is 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol is O=[N+]([O-])c1nccn1Cc1cn(C(CO)C[18F])nn1.
What is the InChIKey of 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is ZSSPATINHRVRTN-LMANFOLPSA-N. The full InChI is InChI=1S/C9H11FN6O3/c10-3-8(6-17)15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2/i10-1.
What are the key properties of 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 269.23 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18F)fluoro-2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 25183380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).