1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol

C9H8ClFN4O — CID 172615830

IUPAC1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol
SMILESCC(O)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-5,16H,1H3
InChIKeyBZOXKKRYGPOYFR-UHFFFAOYSA-N
MW242.64 g/mol
LogP1.51
Rot. Bonds2

About 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol

1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol (PubChem CID 172615830) has the molecular formula C9H8ClFN4O and a molecular weight of 242.64 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol
PubChem CID172615830
Molecular FormulaC9H8ClFN4O
Molecular Weight242.64 g/mol
Exact Mass242.04
IUPAC Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol
SMILESCC(O)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-5,16H,1H3
InChIKeyBZOXKKRYGPOYFR-UHFFFAOYSA-N
XLogP1.51
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol (CID 172615830) is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol is CC(O)c1cnnn1-c1ccnc(Cl)c1F.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol?
The InChIKey is BZOXKKRYGPOYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-5,16H,1H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol?
1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol has a molecular weight of 242.64 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanol is sourced from PubChem (CID 172615830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).