7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C13H8ClN3S2 — CID 24847199

IUPAC7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESClc1ccc2c(c1)SCc1nnc(-c3cccs3)n1-2
InChIInChI=1S/C13H8ClN3S2/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
InChIKeyWWONTZZVVXTNMH-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.25
Rot. Bonds1

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

7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 24847199) has the molecular formula C13H8ClN3S2 and a molecular weight of 305.82 g/mol. Its IUPAC name is 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID24847199
Molecular FormulaC13H8ClN3S2
Molecular Weight305.82 g/mol
Exact Mass304.98
IUPAC Name7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESClc1ccc2c(c1)SCc1nnc(-c3cccs3)n1-2
InChIInChI=1S/C13H8ClN3S2/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
InChIKeyWWONTZZVVXTNMH-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 24847199) is 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is Clc1ccc2c(c1)SCc1nnc(-c3cccs3)n1-2.
What is the InChIKey of 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is WWONTZZVVXTNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3S2/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-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 305.82 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 24847199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).