1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

C10H15N5O3 — CID 79310444

IUPAC1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(C(N)=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H15N5O3/c1-2-8(9(11)16)14-3-6(4-14)15-5-7(10(17)18)12-13-15/h5-6,8H,2-4H2,1H3,(H2,11,16)(H,17,18)
InChIKeyQPTKVACAOJJQRC-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.90
Rot. Bonds5

About 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310444) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310444
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(C(N)=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H15N5O3/c1-2-8(9(11)16)14-3-6(4-14)15-5-7(10(17)18)12-13-15/h5-6,8H,2-4H2,1H3,(H2,11,16)(H,17,18)
InChIKeyQPTKVACAOJJQRC-UHFFFAOYSA-N
XLogP-0.90
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310444) is 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is CCC(C(N)=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is QPTKVACAOJJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-2-8(9(11)16)14-3-6(4-14)15-5-7(10(17)18)12-13-15/h5-6,8H,2-4H2,1H3,(H2,11,16)(H,17,18).
What are the key properties of 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).