1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid

C13H22N4O3 — CID 62053896

IUPAC1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC
InChIInChI=1S/C13H22N4O3/c1-4-6-8-14-12(18)9(3)17-10(7-5-2)11(13(19)20)15-16-17/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyYXYDPTUMVLKUNK-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.41
Rot. Bonds8

About 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid

1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62053896) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
PubChem CID62053896
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC
InChIInChI=1S/C13H22N4O3/c1-4-6-8-14-12(18)9(3)17-10(7-5-2)11(13(19)20)15-16-17/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyYXYDPTUMVLKUNK-UHFFFAOYSA-N
XLogP1.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid (CID 62053896) is 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid is CCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC.
What is the InChIKey of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is YXYDPTUMVLKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-6-8-14-12(18)9(3)17-10(7-5-2)11(13(19)20)15-16-17/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).