7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C15H18ClN5S — CID 3066388

IUPAC7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2SC3)CC1
InChIInChI=1S/C15H18ClN5S/c1-19-4-6-20(7-5-19)9-14-17-18-15-10-22-13-8-11(16)2-3-12(13)21(14)15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyZBYMLYHIONOQEC-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.27
Rot. Bonds2

About 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 3066388) has the molecular formula C15H18ClN5S and a molecular weight of 335.86 g/mol. Its IUPAC name is 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID3066388
Molecular FormulaC15H18ClN5S
Molecular Weight335.86 g/mol
Exact Mass335.10
IUPAC Name7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2SC3)CC1
InChIInChI=1S/C15H18ClN5S/c1-19-4-6-20(7-5-19)9-14-17-18-15-10-22-13-8-11(16)2-3-12(13)21(14)15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyZBYMLYHIONOQEC-UHFFFAOYSA-N
XLogP2.27
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 3066388) is 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is CN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2SC3)CC1.
What is the InChIKey of 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is ZBYMLYHIONOQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5S/c1-19-4-6-20(7-5-19)9-14-17-18-15-10-22-13-8-11(16)2-3-12(13)21(14)15/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 335.86 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 3066388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).