1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol

C10H9FIN3O — CID 81444281

IUPAC1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc(F)cc2I)nn1
InChIInChI=1S/C10H9FIN3O/c1-6(16)9-5-15(14-13-9)10-3-2-7(11)4-8(10)12/h2-6,16H,1H3
InChIKeyICXIXTGATPHNHT-UHFFFAOYSA-N
MW333.10 g/mol
LogP2.06
Rot. Bonds2

About 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol

1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol (PubChem CID 81444281) has the molecular formula C10H9FIN3O and a molecular weight of 333.10 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol
PubChem CID81444281
Molecular FormulaC10H9FIN3O
Molecular Weight333.10 g/mol
Exact Mass332.98
IUPAC Name1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc(F)cc2I)nn1
InChIInChI=1S/C10H9FIN3O/c1-6(16)9-5-15(14-13-9)10-3-2-7(11)4-8(10)12/h2-6,16H,1H3
InChIKeyICXIXTGATPHNHT-UHFFFAOYSA-N
XLogP2.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol (CID 81444281) is 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol is CC(O)c1cn(-c2ccc(F)cc2I)nn1.
What is the InChIKey of 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol?
The InChIKey is ICXIXTGATPHNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FIN3O/c1-6(16)9-5-15(14-13-9)10-3-2-7(11)4-8(10)12/h2-6,16H,1H3.
What are the key properties of 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol?
1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol has a molecular weight of 333.10 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-iodophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 81444281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).