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

C9H11FN6O3 — CID 59511056

IUPAC1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1nccn1Cc1cn(CC(O)CF)nn1
InChIInChI=1S/C9H11FN6O3/c10-3-8(17)6-15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2
InChIKeyRMFRVPCPYRNDJE-UHFFFAOYSA-N
MW270.22 g/mol
LogP-0.24
Rot. Bonds6

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

1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol (PubChem CID 59511056) has the molecular formula C9H11FN6O3 and a molecular weight of 270.22 g/mol. Its IUPAC name is 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol
PubChem CID59511056
Molecular FormulaC9H11FN6O3
Molecular Weight270.22 g/mol
Exact Mass270.09
IUPAC Name1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1nccn1Cc1cn(CC(O)CF)nn1
InChIInChI=1S/C9H11FN6O3/c10-3-8(17)6-15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2
InChIKeyRMFRVPCPYRNDJE-UHFFFAOYSA-N
XLogP-0.24
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-0.24
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 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol?
The IUPAC name of 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol (CID 59511056) is 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol is O=[N+]([O-])c1nccn1Cc1cn(CC(O)CF)nn1.
What is the InChIKey of 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol?
The InChIKey is RMFRVPCPYRNDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6O3/c10-3-8(17)6-15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2.
What are the key properties of 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol?
1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol has a molecular weight of 270.22 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-2-ol is sourced from PubChem (CID 59511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).