6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H8FN5OS — CID 16737801

IUPAC6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(-c3ccnc(F)c3)nn12
InChIInChI=1S/C13H8FN5OS/c1-7-9(3-5-20-7)11-16-17-13-19(11)18-12(21-13)8-2-4-15-10(14)6-8/h2-6H,1H3
InChIKeyNPJGRCINCDLSDQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.96
Rot. Bonds2

About 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16737801) has the molecular formula C13H8FN5OS and a molecular weight of 301.31 g/mol. Its IUPAC name is 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16737801
Molecular FormulaC13H8FN5OS
Molecular Weight301.31 g/mol
Exact Mass301.04
IUPAC Name6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(-c3ccnc(F)c3)nn12
InChIInChI=1S/C13H8FN5OS/c1-7-9(3-5-20-7)11-16-17-13-19(11)18-12(21-13)8-2-4-15-10(14)6-8/h2-6H,1H3
InChIKeyNPJGRCINCDLSDQ-UHFFFAOYSA-N
XLogP2.96
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16737801) is 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1occc1-c1nnc2sc(-c3ccnc(F)c3)nn12.
What is the InChIKey of 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NPJGRCINCDLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5OS/c1-7-9(3-5-20-7)11-16-17-13-19(11)18-12(21-13)8-2-4-15-10(14)6-8/h2-6H,1H3.
What are the key properties of 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 301.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-pyridinyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16737801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).