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

C13H9N3S2 — CID 2816685

IUPAC1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESc1csc(-c2nnc3n2-c2ccccc2SC3)c1
InChIInChI=1S/C13H9N3S2/c1-2-5-10-9(4-1)16-12(8-18-10)14-15-13(16)11-6-3-7-17-11/h1-7H,8H2
InChIKeyMKKPWOKLXHRYLV-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.60
Rot. Bonds1

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

1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2816685) has the molecular formula C13H9N3S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2816685
Molecular FormulaC13H9N3S2
Molecular Weight271.37 g/mol
Exact Mass271.02
IUPAC Name1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESc1csc(-c2nnc3n2-c2ccccc2SC3)c1
InChIInChI=1S/C13H9N3S2/c1-2-5-10-9(4-1)16-12(8-18-10)14-15-13(16)11-6-3-7-17-11/h1-7H,8H2
InChIKeyMKKPWOKLXHRYLV-UHFFFAOYSA-N
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2816685) is 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is c1csc(-c2nnc3n2-c2ccccc2SC3)c1.
What is the InChIKey of 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is MKKPWOKLXHRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S2/c1-2-5-10-9(4-1)16-12(8-18-10)14-15-13(16)11-6-3-7-17-11/h1-7H,8H2.
What are the key properties of 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 271.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2816685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).