7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C13H8ClN3OS — CID 24847193

IUPAC7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESClc1ccc2c(c1)SCc1nnc(-c3ccco3)n1-2
InChIInChI=1S/C13H8ClN3OS/c14-8-3-4-9-11(6-8)19-7-12-15-16-13(17(9)12)10-2-1-5-18-10/h1-6H,7H2
InChIKeyWXMYOQVHGQKIQI-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.79
Rot. Bonds1

About 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 24847193) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID24847193
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESClc1ccc2c(c1)SCc1nnc(-c3ccco3)n1-2
InChIInChI=1S/C13H8ClN3OS/c14-8-3-4-9-11(6-8)19-7-12-15-16-13(17(9)12)10-2-1-5-18-10/h1-6H,7H2
InChIKeyWXMYOQVHGQKIQI-UHFFFAOYSA-N
XLogP3.79
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 24847193) is 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is Clc1ccc2c(c1)SCc1nnc(-c3ccco3)n1-2.
What is the InChIKey of 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is WXMYOQVHGQKIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-8-3-4-9-11(6-8)19-7-12-15-16-13(17(9)12)10-2-1-5-18-10/h1-6H,7H2.
What are the key properties of 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 289.75 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 24847193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).