6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C8H4ClN3S — CID 86240079

IUPAC6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)sc1nncn12
InChIInChI=1S/C8H4ClN3S/c9-5-1-2-6-7(3-5)13-8-11-10-4-12(6)8/h1-4H
InChIKeyHBTRVOWZNDAHAF-UHFFFAOYSA-N
MW209.66 g/mol
LogP2.60
Rot. Bonds

About 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 86240079) has the molecular formula C8H4ClN3S and a molecular weight of 209.66 g/mol. Its IUPAC name is 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID86240079
Molecular FormulaC8H4ClN3S
Molecular Weight209.66 g/mol
Exact Mass208.98
IUPAC Name6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)sc1nncn12
InChIInChI=1S/C8H4ClN3S/c9-5-1-2-6-7(3-5)13-8-11-10-4-12(6)8/h1-4H
InChIKeyHBTRVOWZNDAHAF-UHFFFAOYSA-N
XLogP2.60
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaene
CID 254568
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
CID 326023
7-Methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 13849190
6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine
CID 71547726
6-chloro-N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazol-2-amine
CID 72204568
([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetonitrile
CID 2046769
Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-amine
CID 21392813
3-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
CID 253144
6-chloro-N,N-dimethyl-1,3-benzothiazol-2-amine
CID 345650
CID 12894946
CID 12894946
6-Ethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 129897942

Frequently Asked Questions

What is the IUPAC name of 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 86240079) is 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Clc1ccc2c(c1)sc1nncn12.
What is the InChIKey of 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is HBTRVOWZNDAHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3S/c9-5-1-2-6-7(3-5)13-8-11-10-4-12(6)8/h1-4H.
What are the key properties of 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 209.66 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 86240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).