5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid

C10H13N5O4 — CID 107433248

IUPAC5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid
SMILESCC(C(=O)N1CC(=O)NCC1C(=O)O)n1cncn1
InChIInChI=1S/C10H13N5O4/c1-6(15-5-11-4-13-15)9(17)14-3-8(16)12-2-7(14)10(18)19/h4-7H,2-3H2,1H3,(H,12,16)(H,18,19)
InChIKeyMGKKZTKWQFAUKJ-UHFFFAOYSA-N
MW267.25 g/mol
LogP-1.75
Rot. Bonds3

About 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid

5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid (PubChem CID 107433248) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid
PubChem CID107433248
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid
SMILESCC(C(=O)N1CC(=O)NCC1C(=O)O)n1cncn1
InChIInChI=1S/C10H13N5O4/c1-6(15-5-11-4-13-15)9(17)14-3-8(16)12-2-7(14)10(18)19/h4-7H,2-3H2,1H3,(H,12,16)(H,18,19)
InChIKeyMGKKZTKWQFAUKJ-UHFFFAOYSA-N
XLogP-1.75
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211142
1-[2-(carbamoylamino)propanoyl]-5-oxopiperazine-2-carboxylic acid
CID 107432994
4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211300
2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79364357
5-oxo-1-(2-phenoxypropanoyl)piperazine-2-carboxylic acid
CID 107433154
1-(2,5-dimethylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 64979552
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983
1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid
CID 107432952
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
1-[(1-methylpyrazol-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437990

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid (CID 107433248) is 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid is CC(C(=O)N1CC(=O)NCC1C(=O)O)n1cncn1.
What is the InChIKey of 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid?
The InChIKey is MGKKZTKWQFAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-6(15-5-11-4-13-15)9(17)14-3-8(16)12-2-7(14)10(18)19/h4-7H,2-3H2,1H3,(H,12,16)(H,18,19).
What are the key properties of 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid?
5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of -1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107433248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).