5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C21H20N8O2 — CID 11281479

IUPAC5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20N8O2/c22-19-24-20(25-21-23-18(26-29(19)21)17-6-3-11-30-17)28-9-7-27(8-10-28)13-15-12-14-4-1-2-5-16(14)31-15/h1-6,11-12H,7-10,13H2,(H2,22,23,24,25,26)
InChIKeyMFQNJDNDSBFEGP-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.43
Rot. Bonds4

About 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11281479) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11281479
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20N8O2/c22-19-24-20(25-21-23-18(26-29(19)21)17-6-3-11-30-17)28-9-7-27(8-10-28)13-15-12-14-4-1-2-5-16(14)31-15/h1-6,11-12H,7-10,13H2,(H2,22,23,24,25,26)
InChIKeyMFQNJDNDSBFEGP-UHFFFAOYSA-N
XLogP2.43
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11281479) is 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is MFQNJDNDSBFEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c22-19-24-20(25-21-23-18(26-29(19)21)17-6-3-11-30-17)28-9-7-27(8-10-28)13-15-12-14-4-1-2-5-16(14)31-15/h1-6,11-12H,7-10,13H2,(H2,22,23,24,25,26).
What are the key properties of 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 416.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).