4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione

C9H12N6O3 — CID 66067221

IUPAC4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12N6O3/c1-2-4-7(17)11-5(16)3-15(4)8(18)6-12-9(10)14-13-6/h4H,2-3H2,1H3,(H,11,16,17)(H3,10,12,13,14)
InChIKeyCRLHOCMBHTWZHT-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.74
Rot. Bonds2

About 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione

4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66067221) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione
PubChem CID66067221
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12N6O3/c1-2-4-7(17)11-5(16)3-15(4)8(18)6-12-9(10)14-13-6/h4H,2-3H2,1H3,(H,11,16,17)(H3,10,12,13,14)
InChIKeyCRLHOCMBHTWZHT-UHFFFAOYSA-N
XLogP-1.74
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione with MolForge

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Related Compounds

4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2,6-dichloropyridine-4-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068737
4-(4-amino-3,5-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 82813907
4-(4-aminopyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245317
4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66069435
4-(4-amino-6-methylpyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245392
4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075779
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657
3-ethyl-4-(1,2-oxazole-5-carbonyl)piperazine-2,6-dione
CID 66068922
3-ethyl-4-(1-methylimidazole-4-carbonyl)piperazine-2,6-dione
CID 107973136
4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66068962

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione (CID 66067221) is 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is CRLHOCMBHTWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-2-4-7(17)11-5(16)3-15(4)8(18)6-12-9(10)14-13-6/h4H,2-3H2,1H3,(H,11,16,17)(H3,10,12,13,14).
What are the key properties of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione?
4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 252.23 g/mol, XLogP of -1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).