1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C8H3Cl2N3S — CID 21392803

IUPAC1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClc1cccc2sc3nnc(Cl)n3c12
InChIInChI=1S/C8H3Cl2N3S/c9-4-2-1-3-5-6(4)13-7(10)11-12-8(13)14-5/h1-3H
InChIKeyCTIUGVXEBUNSBA-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.25
Rot. Bonds

About 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 21392803) has the molecular formula C8H3Cl2N3S and a molecular weight of 244.11 g/mol. Its IUPAC name is 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID21392803
Molecular FormulaC8H3Cl2N3S
Molecular Weight244.11 g/mol
Exact Mass242.94
IUPAC Name1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClc1cccc2sc3nnc(Cl)n3c12
InChIInChI=1S/C8H3Cl2N3S/c9-4-2-1-3-5-6(4)13-7(10)11-12-8(13)14-5/h1-3H
InChIKeyCTIUGVXEBUNSBA-UHFFFAOYSA-N
XLogP3.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 21392803) is 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Clc1cccc2sc3nnc(Cl)n3c12.
What is the InChIKey of 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is CTIUGVXEBUNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2N3S/c9-4-2-1-3-5-6(4)13-7(10)11-12-8(13)14-5/h1-3H.
What are the key properties of 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 244.11 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 21392803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).