1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride

C17H16ClN3O2S — CID 6602857

IUPAC1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1OC.Cl
InChIInChI=1S/C17H15N3O2S.ClH/c1-21-13-8-7-11(9-14(13)22-2)17-19-18-16-10-23-15-6-4-3-5-12(15)20(16)17;/h3-9H,10H2,1-2H3;1H
InChIKeyRZMGLXKOZLHFBY-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.98
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride

1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride (PubChem CID 6602857) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride
PubChem CID6602857
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1OC.Cl
InChIInChI=1S/C17H15N3O2S.ClH/c1-21-13-8-7-11(9-14(13)22-2)17-19-18-16-10-23-15-6-4-3-5-12(15)20(16)17;/h3-9H,10H2,1-2H3;1H
InChIKeyRZMGLXKOZLHFBY-UHFFFAOYSA-N
XLogP3.98
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[3-(3,4-Dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3239045
3-((3-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)pentane-2,4-dione
CID 3244056
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
2-((3-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 3239780
2-((3-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-(piperidin-1-yl)ethanone
CID 5310103
Methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
CID 5310513
3-[(2,4-Difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670209
3-Benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56677036
3-[(2,6-Difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56680364
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 56683701
2-((5-(3,4-Dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 984201
1,2,4-Triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-9-methoxy-1-phenyl-
CID 3066658

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride (CID 6602857) is 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride is COc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1OC.Cl.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride?
The InChIKey is RZMGLXKOZLHFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S.ClH/c1-21-13-8-7-11(9-14(13)22-2)17-19-18-16-10-23-15-6-4-3-5-12(15)20(16)17;/h3-9H,10H2,1-2H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride?
1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride has a molecular weight of 361.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride is sourced from PubChem (CID 6602857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).