6-(triazol-1-yl)-1,3-benzothiazole

C9H6N4S — CID 121247896

IUPAC6-(triazol-1-yl)-1,3-benzothiazole
SMILESc1cn(-c2ccc3ncsc3c2)nn1
InChIInChI=1S/C9H6N4S/c1-2-8-9(14-6-10-8)5-7(1)13-4-3-11-12-13/h1-6H
InChIKeyLJURKIMNZYNHGJ-UHFFFAOYSA-N
MW202.24 g/mol
LogP1.88
Rot. Bonds1

About 6-(triazol-1-yl)-1,3-benzothiazole

6-(triazol-1-yl)-1,3-benzothiazole (PubChem CID 121247896) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 6-(triazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(triazol-1-yl)-1,3-benzothiazole
PubChem CID121247896
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name6-(triazol-1-yl)-1,3-benzothiazole
SMILESc1cn(-c2ccc3ncsc3c2)nn1
InChIInChI=1S/C9H6N4S/c1-2-8-9(14-6-10-8)5-7(1)13-4-3-11-12-13/h1-6H
InChIKeyLJURKIMNZYNHGJ-UHFFFAOYSA-N
XLogP1.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(triazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-(triazol-1-yl)-1,3-benzothiazole (CID 121247896) is 6-(triazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(triazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(triazol-1-yl)-1,3-benzothiazole is c1cn(-c2ccc3ncsc3c2)nn1.
What is the InChIKey of 6-(triazol-1-yl)-1,3-benzothiazole?
The InChIKey is LJURKIMNZYNHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c1-2-8-9(14-6-10-8)5-7(1)13-4-3-11-12-13/h1-6H.
What are the key properties of 6-(triazol-1-yl)-1,3-benzothiazole?
6-(triazol-1-yl)-1,3-benzothiazole has a molecular weight of 202.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(triazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 121247896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).