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

C14H13N5O — CID 63889226

IUPAC3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESNCc1cc(Cn2nnc3ccccc3c2=O)ccn1
InChIInChI=1S/C14H13N5O/c15-8-11-7-10(5-6-16-11)9-19-14(20)12-3-1-2-4-13(12)17-18-19/h1-7H,8-9,15H2
InChIKeyTVMCDAWWVIMJFJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.69
Rot. Bonds3

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

3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 63889226) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID63889226
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESNCc1cc(Cn2nnc3ccccc3c2=O)ccn1
InChIInChI=1S/C14H13N5O/c15-8-11-7-10(5-6-16-11)9-19-14(20)12-3-1-2-4-13(12)17-18-19/h1-7H,8-9,15H2
InChIKeyTVMCDAWWVIMJFJ-UHFFFAOYSA-N
XLogP0.69
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (CID 63889226) is 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is NCc1cc(Cn2nnc3ccccc3c2=O)ccn1.
What is the InChIKey of 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is TVMCDAWWVIMJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-8-11-7-10(5-6-16-11)9-19-14(20)12-3-1-2-4-13(12)17-18-19/h1-7H,8-9,15H2.
What are the key properties of 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 267.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 63889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).