1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C13H15N3OS — CID 138383716

IUPAC1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCCOC(C)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C13H15N3OS/c1-3-17-9(2)13-15-14-12-8-18-11-7-5-4-6-10(11)16(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyPYFYQEJPIRDRLH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.97
Rot. Bonds3

About 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 138383716) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID138383716
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCCOC(C)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C13H15N3OS/c1-3-17-9(2)13-15-14-12-8-18-11-7-5-4-6-10(11)16(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyPYFYQEJPIRDRLH-UHFFFAOYSA-N
XLogP2.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 138383716) is 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is CCOC(C)c1nnc2n1-c1ccccc1SC2.
What is the InChIKey of 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is PYFYQEJPIRDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-17-9(2)13-15-14-12-8-18-11-7-5-4-6-10(11)16(12)13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 261.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 138383716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).