6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11FN4S — CID 6472398

IUPAC6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C12H11FN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3
InChIKeyATMKSEVMGRYIMH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.94
Rot. Bonds3

About 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6472398) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6472398
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C12H11FN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3
InChIKeyATMKSEVMGRYIMH-UHFFFAOYSA-N
XLogP2.94
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6472398) is 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(-c3cccc(F)c3)nn12.
What is the InChIKey of 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ATMKSEVMGRYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 262.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6472398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).