1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid

C13H22N4O3 — CID 62053715

IUPAC1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(=O)NCCC(C)C
InChIInChI=1S/C13H22N4O3/c1-4-5-10-12(13(19)20)15-16-17(10)8-11(18)14-7-6-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyXQRFOOOXIPDLQO-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.09
Rot. Bonds8

About 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid

1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62053715) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62053715
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(=O)NCCC(C)C
InChIInChI=1S/C13H22N4O3/c1-4-5-10-12(13(19)20)15-16-17(10)8-11(18)14-7-6-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyXQRFOOOXIPDLQO-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid (CID 62053715) is 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(=O)NCCC(C)C.
What is the InChIKey of 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is XQRFOOOXIPDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-10-12(13(19)20)15-16-17(10)8-11(18)14-7-6-9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).