1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid

C12H14N4O3 — CID 106345754

IUPAC1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
SMILESCC(C)C(C(N)=O)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N4O3/c1-6(2)10(11(13)17)16-9-4-3-7(12(18)19)5-8(9)14-15-16/h3-6,10H,1-2H3,(H2,13,17)(H,18,19)
InChIKeyFDWPSGSGXKFDJX-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.81
Rot. Bonds4

About 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid

1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 106345754) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
PubChem CID106345754
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
SMILESCC(C)C(C(N)=O)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N4O3/c1-6(2)10(11(13)17)16-9-4-3-7(12(18)19)5-8(9)14-15-16/h3-6,10H,1-2H3,(H2,13,17)(H,18,19)
InChIKeyFDWPSGSGXKFDJX-UHFFFAOYSA-N
XLogP0.81
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
CID 82769849
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106345749
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
CID 82783938
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid
CID 82784062
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid (CID 106345754) is 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid is CC(C)C(C(N)=O)n1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is FDWPSGSGXKFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-6(2)10(11(13)17)16-9-4-3-7(12(18)19)5-8(9)14-15-16/h3-6,10H,1-2H3,(H2,13,17)(H,18,19).
What are the key properties of 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid?
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 106345754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).