1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid

C11H18N4O3 — CID 102645561

IUPAC1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCC(C(N)=O)n1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C11H18N4O3/c1-4-7(10(12)16)15-8(5-6(2)3)9(11(17)18)13-14-15/h6-7H,4-5H2,1-3H3,(H2,12,16)(H,17,18)
InChIKeyQVYZYHVFVJHPLF-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.61
Rot. Bonds6

About 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid

1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645561) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645561
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCC(C(N)=O)n1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C11H18N4O3/c1-4-7(10(12)16)15-8(5-6(2)3)9(11(17)18)13-14-15/h6-7H,4-5H2,1-3H3,(H2,12,16)(H,17,18)
InChIKeyQVYZYHVFVJHPLF-UHFFFAOYSA-N
XLogP0.61
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645639
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
CID 107886070
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 103119450
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645561) is 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid is CCC(C(N)=O)n1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is QVYZYHVFVJHPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-7(10(12)16)15-8(5-6(2)3)9(11(17)18)13-14-15/h6-7H,4-5H2,1-3H3,(H2,12,16)(H,17,18).
What are the key properties of 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).