5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C9H7N3S — CID 12894946

IUPAC5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1cccc2c1sc1nncn12
InChIInChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)13-9-11-10-5-12(7)9/h2-5H,1H3
InChIKeyPRASIOLBYQWYHP-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.25
Rot. Bonds

About 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 12894946) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID12894946
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1cccc2c1sc1nncn12
InChIInChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)13-9-11-10-5-12(7)9/h2-5H,1H3
InChIKeyPRASIOLBYQWYHP-UHFFFAOYSA-N
XLogP2.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 12894946) is 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Cc1cccc2c1sc1nncn12.
What is the InChIKey of 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is PRASIOLBYQWYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)13-9-11-10-5-12(7)9/h2-5H,1H3.
What are the key properties of 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 189.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 12894946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).