1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C15H11N3S2 — CID 705423

IUPAC1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C15H11N3S2/c1-2-6-11(7-3-1)10-19-14-16-17-15-18(14)12-8-4-5-9-13(12)20-15/h1-9H,10H2
InChIKeyHPIWWGFHNDQKLM-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.24
Rot. Bonds3

About 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 705423) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID705423
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C15H11N3S2/c1-2-6-11(7-3-1)10-19-14-16-17-15-18(14)12-8-4-5-9-13(12)20-15/h1-9H,10H2
InChIKeyHPIWWGFHNDQKLM-UHFFFAOYSA-N
XLogP4.24
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 705423) is 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is c1ccc(CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is HPIWWGFHNDQKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c1-2-6-11(7-3-1)10-19-14-16-17-15-18(14)12-8-4-5-9-13(12)20-15/h1-9H,10H2.
What are the key properties of 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 297.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 705423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).