3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

C14H18N5O2+ — CID 7583588

IUPAC3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESC[NH+]1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C14H17N5O2/c1-17-6-8-18(9-7-17)13(20)10-19-14(21)11-4-2-3-5-12(11)15-16-19/h2-5H,6-10H2,1H3/p+1
InChIKeyWOOLHWLTCCVTEK-UHFFFAOYSA-O
MW288.33 g/mol
LogP-1.85
Rot. Bonds2

About 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 7583588) has the molecular formula C14H18N5O2+ and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID7583588
Molecular FormulaC14H18N5O2+
Molecular Weight288.33 g/mol
Exact Mass288.15
IUPAC Name3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESC[NH+]1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C14H17N5O2/c1-17-6-8-18(9-7-17)13(20)10-19-14(21)11-4-2-3-5-12(11)15-16-19/h2-5H,6-10H2,1H3/p+1
InChIKeyWOOLHWLTCCVTEK-UHFFFAOYSA-O
XLogP-1.85
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868
3-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 56798223
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55955874
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
(2R)-1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 39377779

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 7583588) is 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is C[NH+]1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WOOLHWLTCCVTEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N5O2/c1-17-6-8-18(9-7-17)13(20)10-19-14(21)11-4-2-3-5-12(11)15-16-19/h2-5H,6-10H2,1H3/p+1.
What are the key properties of 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 288.33 g/mol, XLogP of -1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).