(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C12H11FIN3O — CID 147105141

IUPAC(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(O[C@H]2CCCn3nc(I)nc32)cc1
InChIInChI=1S/C12H11FIN3O/c13-8-3-5-9(6-4-8)18-10-2-1-7-17-11(10)15-12(14)16-17/h3-6,10H,1-2,7H2/t10-/m0/s1
InChIKeyBLKKQWXJSPQLMK-JTQLQIEISA-N
MW359.14 g/mol
LogP2.94
Rot. Bonds2

About (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 147105141) has the molecular formula C12H11FIN3O and a molecular weight of 359.14 g/mol. Its IUPAC name is (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID147105141
Molecular FormulaC12H11FIN3O
Molecular Weight359.14 g/mol
Exact Mass358.99
IUPAC Name(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(O[C@H]2CCCn3nc(I)nc32)cc1
InChIInChI=1S/C12H11FIN3O/c13-8-3-5-9(6-4-8)18-10-2-1-7-17-11(10)15-12(14)16-17/h3-6,10H,1-2,7H2/t10-/m0/s1
InChIKeyBLKKQWXJSPQLMK-JTQLQIEISA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 147105141) is (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Fc1ccc(O[C@H]2CCCn3nc(I)nc32)cc1.
What is the InChIKey of (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is BLKKQWXJSPQLMK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11FIN3O/c13-8-3-5-9(6-4-8)18-10-2-1-7-17-11(10)15-12(14)16-17/h3-6,10H,1-2,7H2/t10-/m0/s1.
What are the key properties of (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 359.14 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 147105141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).