6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4S2 — CID 135637936

IUPAC6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCSCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4S2/c1-3-7-14(8-4-1)11-12-23-13-16-19-20-18-22(16)21-17(24-18)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyROQJIIKBOBLECW-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.33
Rot. Bonds6

About 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135637936) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135637936
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Name6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCSCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4S2/c1-3-7-14(8-4-1)11-12-23-13-16-19-20-18-22(16)21-17(24-18)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyROQJIIKBOBLECW-UHFFFAOYSA-N
XLogP4.33
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135637936) is 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCSCc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ROQJIIKBOBLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c1-3-7-14(8-4-1)11-12-23-13-16-19-20-18-22(16)21-17(24-18)15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135637936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).