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

C19H19N3S — CID 2100709

IUPAC1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCC(C)(C)c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1
InChIInChI=1S/C19H19N3S/c1-19(2,3)14-10-8-13(9-11-14)18-21-20-17-12-23-16-7-5-4-6-15(16)22(17)18/h4-11H,12H2,1-3H3
InChIKeyOUPQZMSCRKQURM-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.84
Rot. Bonds1

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

1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2100709) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2100709
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCC(C)(C)c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1
InChIInChI=1S/C19H19N3S/c1-19(2,3)14-10-8-13(9-11-14)18-21-20-17-12-23-16-7-5-4-6-15(16)22(17)18/h4-11H,12H2,1-3H3
InChIKeyOUPQZMSCRKQURM-UHFFFAOYSA-N
XLogP4.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2100709) is 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is CC(C)(C)c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is OUPQZMSCRKQURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-19(2,3)14-10-8-13(9-11-14)18-21-20-17-12-23-16-7-5-4-6-15(16)22(17)18/h4-11H,12H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 321.45 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2100709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).