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

C13H17N5O — CID 107424167

IUPAC3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCC1(NCn2nnc3ccccc3c2=O)CCNC1
InChIInChI=1S/C13H17N5O/c1-13(6-7-14-8-13)15-9-18-12(19)10-4-2-3-5-11(10)16-17-18/h2-5,14-15H,6-9H2,1H3
InChIKeyDZBKXBMTDNQKBY-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.09
Rot. Bonds3

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

3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 107424167) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID107424167
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCC1(NCn2nnc3ccccc3c2=O)CCNC1
InChIInChI=1S/C13H17N5O/c1-13(6-7-14-8-13)15-9-18-12(19)10-4-2-3-5-11(10)16-17-18/h2-5,14-15H,6-9H2,1H3
InChIKeyDZBKXBMTDNQKBY-UHFFFAOYSA-N
XLogP0.09
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one (CID 107424167) is 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one is CC1(NCn2nnc3ccccc3c2=O)CCNC1.
What is the InChIKey of 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is DZBKXBMTDNQKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-13(6-7-14-8-13)15-9-18-12(19)10-4-2-3-5-11(10)16-17-18/h2-5,14-15H,6-9H2,1H3.
What are the key properties of 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 259.31 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methylpyrrolidin-3-yl)amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 107424167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).