3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one

C19H23N5O+2 — CID 9172370

IUPAC3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c25-19-17-8-4-5-9-18(17)20-21-24(19)15-23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2
InChIKeyUZLOZADIKDWETO-UHFFFAOYSA-P
MW337.43 g/mol
LogP-1.27
Rot. Bonds4

About 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9172370) has the molecular formula C19H23N5O+2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID9172370
Molecular FormulaC19H23N5O+2
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c25-19-17-8-4-5-9-18(17)20-21-24(19)15-23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2
InChIKeyUZLOZADIKDWETO-UHFFFAOYSA-P
XLogP-1.27
TPSA56.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 2475442
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one (CID 9172370) is 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UZLOZADIKDWETO-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21N5O/c25-19-17-8-4-5-9-18(17)20-21-24(19)15-23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2.
What are the key properties of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one?
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 337.43 g/mol, XLogP of -1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9172370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).