1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone

C20H20N8O2 — CID 51050944

IUPAC1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20N8O2/c21-18-23-19(24-20-22-17(25-28(18)20)15-7-4-12-30-15)27-10-8-26(9-11-27)16(29)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25)
InChIKeyCKNQBBJKRSXMPU-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.25
Rot. Bonds4

About 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 51050944) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID51050944
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20N8O2/c21-18-23-19(24-20-22-17(25-28(18)20)15-7-4-12-30-15)27-10-8-26(9-11-27)16(29)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25)
InChIKeyCKNQBBJKRSXMPU-UHFFFAOYSA-N
XLogP1.25
TPSA118.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone (CID 51050944) is 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone is Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is CKNQBBJKRSXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c21-18-23-19(24-20-22-17(25-28(18)20)15-7-4-12-30-15)27-10-8-26(9-11-27)16(29)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25).
What are the key properties of 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 404.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 51050944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).