2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H16N6O3 — CID 50964156

IUPAC2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3cnnn3-c3ccccc3)CC12
InChIInChI=1S/C16H16N6O3/c23-14-9-17-15(24)13-10-20(6-7-21(13)14)16(25)12-8-18-19-22(12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,24)
InChIKeyGEGBEDDIKSHKLL-UHFFFAOYSA-N
MW340.34 g/mol
LogP-0.95
Rot. Bonds2

About 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 50964156) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID50964156
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3cnnn3-c3ccccc3)CC12
InChIInChI=1S/C16H16N6O3/c23-14-9-17-15(24)13-10-20(6-7-21(13)14)16(25)12-8-18-19-22(12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,24)
InChIKeyGEGBEDDIKSHKLL-UHFFFAOYSA-N
XLogP-0.95
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 50964156) is 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NCC(=O)N2CCN(C(=O)c3cnnn3-c3ccccc3)CC12.
What is the InChIKey of 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is GEGBEDDIKSHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c23-14-9-17-15(24)13-10-20(6-7-21(13)14)16(25)12-8-18-19-22(12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,24).
What are the key properties of 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 340.34 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 50964156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).