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

C13H16N4O2 — CID 103203753

IUPAC2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(c1nnc2ccccc2n1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-4-17(13(2,3)11(18)19)12-14-9-7-5-6-8-10(9)15-16-12/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyOAOLPMHWXANYDY-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.71
Rot. Bonds4

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

2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 103203753) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
PubChem CID103203753
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(c1nnc2ccccc2n1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-4-17(13(2,3)11(18)19)12-14-9-7-5-6-8-10(9)15-16-12/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyOAOLPMHWXANYDY-UHFFFAOYSA-N
XLogP1.71
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid (CID 103203753) is 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid is CCN(c1nnc2ccccc2n1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is OAOLPMHWXANYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-17(13(2,3)11(18)19)12-14-9-7-5-6-8-10(9)15-16-12/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid?
2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 103203753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).