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

C9H12N6O3 — CID 66075779

IUPAC4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12N6O3/c1-9(2)7(18)11-4(16)3-15(9)6(17)5-12-8(10)14-13-5/h3H2,1-2H3,(H,11,16,18)(H3,10,12,13,14)
InChIKeyLBPJUDGJZSZKNI-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.74
Rot. Bonds1

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

4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075779) 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)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075779
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12N6O3/c1-9(2)7(18)11-4(16)3-15(9)6(17)5-12-8(10)14-13-5/h3H2,1-2H3,(H,11,16,18)(H3,10,12,13,14)
InChIKeyLBPJUDGJZSZKNI-UHFFFAOYSA-N
XLogP-1.74
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione (CID 66075779) is 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=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)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is LBPJUDGJZSZKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-9(2)7(18)11-4(16)3-15(9)6(17)5-12-8(10)14-13-5/h3H2,1-2H3,(H,11,16,18)(H3,10,12,13,14).
What are the key properties of 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 252.23 g/mol, XLogP of -1.74, 1 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)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).