3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine

C12H9N5S2 — CID 70253159

IUPAC3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine
SMILESS=c1[nH]c2ccccc2s1.c1cnc2n[nH]nc2c1
InChIInChI=1S/C7H5NS2.C5H4N4/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5(6-3-1)8-9-7-4/h1-4H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyWBQQMDYSPTZDQJ-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.31
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine

3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine (PubChem CID 70253159) has the molecular formula C12H9N5S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine
PubChem CID70253159
Molecular FormulaC12H9N5S2
Molecular Weight287.37 g/mol
Exact Mass287.03
IUPAC Name3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine
SMILESS=c1[nH]c2ccccc2s1.c1cnc2n[nH]nc2c1
InChIInChI=1S/C7H5NS2.C5H4N4/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5(6-3-1)8-9-7-4/h1-4H,(H,8,9);1-3H,(H,6,7,8,9)
InChIKeyWBQQMDYSPTZDQJ-UHFFFAOYSA-N
XLogP3.31
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine (CID 70253159) is 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine is S=c1[nH]c2ccccc2s1.c1cnc2n[nH]nc2c1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine?
The InChIKey is WBQQMDYSPTZDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C5H4N4/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5(6-3-1)8-9-7-4/h1-4H,(H,8,9);1-3H,(H,6,7,8,9).
What are the key properties of 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine?
3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine has a molecular weight of 287.37 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;2H-triazolo[4,5-b]pyridine is sourced from PubChem (CID 70253159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).