3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one

C12H15N5O — CID 66186189

IUPAC3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cn1nnc2ccccc2c1=O)C1CNC1
InChIInChI=1S/C12H15N5O/c1-16(9-6-13-7-9)8-17-12(18)10-4-2-3-5-11(10)14-15-17/h2-5,9,13H,6-8H2,1H3
InChIKeyFRCJAJVYJZAFJU-UHFFFAOYSA-N
MW245.29 g/mol
LogP-0.35
Rot. Bonds3

About 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one

3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 66186189) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID66186189
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cn1nnc2ccccc2c1=O)C1CNC1
InChIInChI=1S/C12H15N5O/c1-16(9-6-13-7-9)8-17-12(18)10-4-2-3-5-11(10)14-15-17/h2-5,9,13H,6-8H2,1H3
InChIKeyFRCJAJVYJZAFJU-UHFFFAOYSA-N
XLogP-0.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119441642
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one
CID 9285801
N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34248936
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one
CID 7911471
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119530272
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255

Frequently Asked Questions

What is the IUPAC name of 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one (CID 66186189) is 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one is CN(Cn1nnc2ccccc2c1=O)C1CNC1.
What is the InChIKey of 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is FRCJAJVYJZAFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-16(9-6-13-7-9)8-17-12(18)10-4-2-3-5-11(10)14-15-17/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 245.29 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 66186189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).