1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C17H13N3O2S — CID 2998021

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESc1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2
InChIInChI=1S/C17H13N3O2S/c1-4-8-15-11(5-1)20-16(10-23-15)18-19-17(20)14-9-21-12-6-2-3-7-13(12)22-14/h1-8,14H,9-10H2
InChIKeyYNOCYKOVZIRAHX-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.39
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2998021) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2998021
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESc1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2
InChIInChI=1S/C17H13N3O2S/c1-4-8-15-11(5-1)20-16(10-23-15)18-19-17(20)14-9-21-12-6-2-3-7-13(12)22-14/h1-8,14H,9-10H2
InChIKeyYNOCYKOVZIRAHX-UHFFFAOYSA-N
XLogP3.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
CID 115394450
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
6-benzyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1250213
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840491
6-(2-chlorophenyl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031585
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2974223
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7219641
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-iodo-1,3,4-thiadiazole
CID 63383797
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
1-(1-ethoxyethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 138383716
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159465

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2998021) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is YNOCYKOVZIRAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-4-8-15-11(5-1)20-16(10-23-15)18-19-17(20)14-9-21-12-6-2-3-7-13(12)22-14/h1-8,14H,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 323.38 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2998021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).