3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol

C10H13FN6O3 — CID 90022296

IUPAC3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(C(CO)CF)nn1
InChIInChI=1S/C10H13FN6O3/c1-7-12-3-10(17(19)20)15(7)4-8-5-16(14-13-8)9(2-11)6-18/h3,5,9,18H,2,4,6H2,1H3
InChIKeyKJUNSAPVUJKDHJ-UHFFFAOYSA-N
MW284.25 g/mol
LogP0.24
Rot. Bonds6

About 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol

3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol (PubChem CID 90022296) has the molecular formula C10H13FN6O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
PubChem CID90022296
Molecular FormulaC10H13FN6O3
Molecular Weight284.25 g/mol
Exact Mass284.10
IUPAC Name3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(C(CO)CF)nn1
InChIInChI=1S/C10H13FN6O3/c1-7-12-3-10(17(19)20)15(7)4-8-5-16(14-13-8)9(2-11)6-18/h3,5,9,18H,2,4,6H2,1H3
InChIKeyKJUNSAPVUJKDHJ-UHFFFAOYSA-N
XLogP0.24
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 50.24
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 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol (CID 90022296) is 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol is Cc1ncc([N+](=O)[O-])n1Cc1cn(C(CO)CF)nn1.
What is the InChIKey of 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is KJUNSAPVUJKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6O3/c1-7-12-3-10(17(19)20)15(7)4-8-5-16(14-13-8)9(2-11)6-18/h3,5,9,18H,2,4,6H2,1H3.
What are the key properties of 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol?
3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 284.25 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 3-fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 90022296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).