5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid

C11H16N6O4 — CID 107438867

IUPAC5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCc2ncn[nH]2)C(C(=O)O)CN1
InChIInChI=1S/C11H16N6O4/c18-9-5-17(7(4-13-9)10(19)20)11(21)12-3-1-2-8-14-6-15-16-8/h6-7H,1-5H2,(H,12,21)(H,13,18)(H,19,20)(H,14,15,16)
InChIKeyDMWUPRIWWWKABV-UHFFFAOYSA-N
MW296.29 g/mol
LogP-1.67
Rot. Bonds5

About 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid

5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid (PubChem CID 107438867) has the molecular formula C11H16N6O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
PubChem CID107438867
Molecular FormulaC11H16N6O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCc2ncn[nH]2)C(C(=O)O)CN1
InChIInChI=1S/C11H16N6O4/c18-9-5-17(7(4-13-9)10(19)20)11(21)12-3-1-2-8-14-6-15-16-8/h6-7H,1-5H2,(H,12,21)(H,13,18)(H,19,20)(H,14,15,16)
InChIKeyDMWUPRIWWWKABV-UHFFFAOYSA-N
XLogP-1.67
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64530789
5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid
CID 107439094
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
1-[3-(methanesulfonamido)propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106340351
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-2-yl]acetic acid
CID 64532182
1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107439289
1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106039103
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
CID 79609464

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid (CID 107438867) is 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid is O=C1CN(C(=O)NCCCc2ncn[nH]2)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid?
The InChIKey is DMWUPRIWWWKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4/c18-9-5-17(7(4-13-9)10(19)20)11(21)12-3-1-2-8-14-6-15-16-8/h6-7H,1-5H2,(H,12,21)(H,13,18)(H,19,20)(H,14,15,16).
What are the key properties of 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid?
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of -1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107438867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).