3-[3-(triazol-1-yl)propanoylamino]butanoic acid

C9H14N4O3 — CID 43172737

IUPAC3-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-7(6-9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16)
InChIKeyBXJAAWRZGPFJJR-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds6

About 3-[3-(triazol-1-yl)propanoylamino]butanoic acid

3-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43172737) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43172737
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-7(6-9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16)
InChIKeyBXJAAWRZGPFJJR-UHFFFAOYSA-N
XLogP-0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 43172737) is 3-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(triazol-1-yl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCn1ccnn1.
What is the InChIKey of 3-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is BXJAAWRZGPFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-7(6-9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 3-[3-(triazol-1-yl)propanoylamino]butanoic acid?
3-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43172737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).