4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid

C12H14N4O3 — CID 43473745

IUPAC4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H14N4O3/c17-11(18)6-3-7-13-8-16-12(19)9-4-1-2-5-10(9)14-15-16/h1-2,4-5,13H,3,6-8H2,(H,17,18)
InChIKeyIHJZQHVGCWEYJX-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.20
Rot. Bonds6

About 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid

4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid (PubChem CID 43473745) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
PubChem CID43473745
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H14N4O3/c17-11(18)6-3-7-13-8-16-12(19)9-4-1-2-5-10(9)14-15-16/h1-2,4-5,13H,3,6-8H2,(H,17,18)
InChIKeyIHJZQHVGCWEYJX-UHFFFAOYSA-N
XLogP0.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
CID 60671817
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
CID 4894424
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 4970961
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
N-(4-anilinophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 46554459
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylacetamide
CID 4904114

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid (CID 43473745) is 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid is O=C(O)CCCNCn1nnc2ccccc2c1=O.
What is the InChIKey of 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid?
The InChIKey is IHJZQHVGCWEYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-11(18)6-3-7-13-8-16-12(19)9-4-1-2-5-10(9)14-15-16/h1-2,4-5,13H,3,6-8H2,(H,17,18).
What are the key properties of 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid?
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).