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

C17H13FN4S2 — CID 134692860

IUPAC3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1
InChIInChI=1S/C17H13FN4S2/c18-14-8-4-7-13(9-14)16-21-22-15(19-20-17(22)24-16)11-23-10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyYDBTVCGECVLALW-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.43
Rot. Bonds5

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

3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692860) has the molecular formula C17H13FN4S2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692860
Molecular FormulaC17H13FN4S2
Molecular Weight356.45 g/mol
Exact Mass356.06
IUPAC Name3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1
InChIInChI=1S/C17H13FN4S2/c18-14-8-4-7-13(9-14)16-21-22-15(19-20-17(22)24-16)11-23-10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyYDBTVCGECVLALW-UHFFFAOYSA-N
XLogP4.43
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692860) is 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YDBTVCGECVLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S2/c18-14-8-4-7-13(9-14)16-21-22-15(19-20-17(22)24-16)11-23-10-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 356.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).