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

C13H11N5O — CID 62466522

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
SMILESNc1cc(Cn2nnc3ccccc3c2=O)ccn1
InChIInChI=1S/C13H11N5O/c14-12-7-9(5-6-15-12)8-18-13(19)10-3-1-2-4-11(10)16-17-18/h1-7H,8H2,(H2,14,15)
InChIKeyGKYAWJXVVCAOGX-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.82
Rot. Bonds2

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

3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 62466522) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID62466522
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
SMILESNc1cc(Cn2nnc3ccccc3c2=O)ccn1
InChIInChI=1S/C13H11N5O/c14-12-7-9(5-6-15-12)8-18-13(19)10-3-1-2-4-11(10)16-17-18/h1-7H,8H2,(H2,14,15)
InChIKeyGKYAWJXVVCAOGX-UHFFFAOYSA-N
XLogP0.82
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 43589262
2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
2-[(2-amino-4-pyridinyl)methyl]-5-methylpyridazin-3-one
CID 106549024
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one (CID 62466522) is 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one is Nc1cc(Cn2nnc3ccccc3c2=O)ccn1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GKYAWJXVVCAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c14-12-7-9(5-6-15-12)8-18-13(19)10-3-1-2-4-11(10)16-17-18/h1-7H,8H2,(H2,14,15).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one?
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 253.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 62466522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).