3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C9H14N4O4 — CID 43211001

IUPAC3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(O)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17)
InChIKeyVQQFPJRICMWXCC-UHFFFAOYSA-N
MW242.24 g/mol
LogP-1.38
Rot. Bonds6

About 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43211001) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43211001
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(O)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17)
InChIKeyVQQFPJRICMWXCC-UHFFFAOYSA-N
XLogP-1.38
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43211001) is 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CC(O)C(NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is VQQFPJRICMWXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 242.24 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43211001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).