2-(1,2,4-benzotriazin-3-ylamino)butanoic acid

C11H12N4O2 — CID 103203706

IUPAC2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
SMILESCCC(Nc1nnc2ccccc2n1)C(=O)O
InChIInChI=1S/C11H12N4O2/c1-2-7(10(16)17)12-11-13-8-5-3-4-6-9(8)14-15-11/h3-7H,2H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyQWJIDEFCAAIDDY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.30
Rot. Bonds4

About 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid

2-(1,2,4-benzotriazin-3-ylamino)butanoic acid (PubChem CID 103203706) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
PubChem CID103203706
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
SMILESCCC(Nc1nnc2ccccc2n1)C(=O)O
InChIInChI=1S/C11H12N4O2/c1-2-7(10(16)17)12-11-13-8-5-3-4-6-9(8)14-15-11/h3-7H,2H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyQWJIDEFCAAIDDY-UHFFFAOYSA-N
XLogP1.30
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,4-benzotriazin-3-ylamino)-N,N-diethylpropanamide
CID 103204462
N-(3-methylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204067
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
2-[(3-carbamoylquinolin-4-yl)amino]butanoic acid
CID 43669304
2-[[4-(methylamino)quinazolin-2-yl]amino]pentanoic acid
CID 122060479
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
CID 103205232
4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
CID 103203861
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
2-(quinazolin-2-ylamino)butanedioic acid
CID 114788634
N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
CID 103205220
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203754

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid?
The IUPAC name of 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid (CID 103203706) is 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid.
What is the SMILES notation for 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid?
The canonical SMILES for 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid is CCC(Nc1nnc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid?
The InChIKey is QWJIDEFCAAIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-7(10(16)17)12-11-13-8-5-3-4-6-9(8)14-15-11/h3-7H,2H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid?
2-(1,2,4-benzotriazin-3-ylamino)butanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-benzotriazin-3-ylamino)butanoic acid is sourced from PubChem (CID 103203706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).