4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

C8H12N4O3 — CID 28789530

IUPAC4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1cncn1
InChIInChI=1S/C8H12N4O3/c13-7(4-12-6-9-5-11-12)10-3-1-2-8(14)15/h5-6H,1-4H2,(H,10,13)(H,14,15)
InChIKeyXTCRVSVECKMGDK-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.74
Rot. Bonds6

About 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 28789530) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID28789530
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1cncn1
InChIInChI=1S/C8H12N4O3/c13-7(4-12-6-9-5-11-12)10-3-1-2-8(14)15/h5-6H,1-4H2,(H,10,13)(H,14,15)
InChIKeyXTCRVSVECKMGDK-UHFFFAOYSA-N
XLogP-0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.74
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 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (CID 28789530) is 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cn1cncn1.
What is the InChIKey of 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is XTCRVSVECKMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-7(4-12-6-9-5-11-12)10-3-1-2-8(14)15/h5-6H,1-4H2,(H,10,13)(H,14,15).
What are the key properties of 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 28789530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).