3-(4-acetamidotriazol-1-yl)butanoic acid

C8H12N4O3 — CID 112546195

IUPAC3-(4-acetamidotriazol-1-yl)butanoic acid
SMILESCC(=O)Nc1cn(C(C)CC(=O)O)nn1
InChIInChI=1S/C8H12N4O3/c1-5(3-8(14)15)12-4-7(10-11-12)9-6(2)13/h4-5H,3H2,1-2H3,(H,9,13)(H,14,15)
InChIKeyJZTZYWIZIZJADS-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.27
Rot. Bonds4

About 3-(4-acetamidotriazol-1-yl)butanoic acid

3-(4-acetamidotriazol-1-yl)butanoic acid (PubChem CID 112546195) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(4-acetamidotriazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-acetamidotriazol-1-yl)butanoic acid
PubChem CID112546195
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-(4-acetamidotriazol-1-yl)butanoic acid
SMILESCC(=O)Nc1cn(C(C)CC(=O)O)nn1
InChIInChI=1S/C8H12N4O3/c1-5(3-8(14)15)12-4-7(10-11-12)9-6(2)13/h4-5H,3H2,1-2H3,(H,9,13)(H,14,15)
InChIKeyJZTZYWIZIZJADS-UHFFFAOYSA-N
XLogP0.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidotriazol-1-yl)butanoic acid?
The IUPAC name of 3-(4-acetamidotriazol-1-yl)butanoic acid (CID 112546195) is 3-(4-acetamidotriazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-acetamidotriazol-1-yl)butanoic acid?
The canonical SMILES for 3-(4-acetamidotriazol-1-yl)butanoic acid is CC(=O)Nc1cn(C(C)CC(=O)O)nn1.
What is the InChIKey of 3-(4-acetamidotriazol-1-yl)butanoic acid?
The InChIKey is JZTZYWIZIZJADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(3-8(14)15)12-4-7(10-11-12)9-6(2)13/h4-5H,3H2,1-2H3,(H,9,13)(H,14,15).
What are the key properties of 3-(4-acetamidotriazol-1-yl)butanoic acid?
3-(4-acetamidotriazol-1-yl)butanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidotriazol-1-yl)butanoic acid is sourced from PubChem (CID 112546195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).