3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

C14H19N4O+ — CID 7479942

IUPAC3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@H]1CCC[NH+](Cn2nnc3ccccc3c2=O)C1
InChIInChI=1S/C14H18N4O/c1-11-5-4-8-17(9-11)10-18-14(19)12-6-2-3-7-13(12)15-16-18/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyKQOYSLVADLVWAD-NSHDSACASA-O
MW259.33 g/mol
LogP0.06
Rot. Bonds2

About 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 7479942) has the molecular formula C14H19N4O+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID7479942
Molecular FormulaC14H19N4O+
Molecular Weight259.33 g/mol
Exact Mass259.16
IUPAC Name3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@H]1CCC[NH+](Cn2nnc3ccccc3c2=O)C1
InChIInChI=1S/C14H18N4O/c1-11-5-4-8-17(9-11)10-18-14(19)12-6-2-3-7-13(12)15-16-18/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyKQOYSLVADLVWAD-NSHDSACASA-O
XLogP0.06
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 2475442
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 807255
3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 7479942) is 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is C[C@H]1CCC[NH+](Cn2nnc3ccccc3c2=O)C1.
What is the InChIKey of 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is KQOYSLVADLVWAD-NSHDSACASA-O. The full InChI is InChI=1S/C14H18N4O/c1-11-5-4-8-17(9-11)10-18-14(19)12-6-2-3-7-13(12)15-16-18/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 259.33 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7479942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).