3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid

C13H16N4O2 — CID 103203754

IUPAC3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nnc2ccccc2n1
InChIInChI=1S/C13H16N4O2/c1-3-17(8-9(2)12(18)19)13-14-10-6-4-5-7-11(10)15-16-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyZWWKSGPYZGISKJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.57
Rot. Bonds5

About 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid

3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 103203754) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
PubChem CID103203754
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nnc2ccccc2n1
InChIInChI=1S/C13H16N4O2/c1-3-17(8-9(2)12(18)19)13-14-10-6-4-5-7-11(10)15-16-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyZWWKSGPYZGISKJ-UHFFFAOYSA-N
XLogP1.57
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-(5-methylpyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 63208615
2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203753
methyl 2-[1,2,4-benzotriazin-3-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103204961
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
CID 103203991
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[(6-chloropyridazin-3-yl)-ethylamino]-2-methylpropanoic acid
CID 62853490
3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
CID 55123154
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
ethyl 2-[1,2,4-benzotriazin-3-yl(propyl)amino]acetate
CID 103204951
3-[ethyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318925
3-[ethyl(quinazolin-2-yl)amino]-2-methylpropanimidamide
CID 114788799

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid (CID 103203754) is 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1nnc2ccccc2n1.
What is the InChIKey of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is ZWWKSGPYZGISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-17(8-9(2)12(18)19)13-14-10-6-4-5-7-11(10)15-16-13/h4-7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 103203754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).