2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C21H24N8O — CID 69432652

IUPAC2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccccc1CN1CCCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C21H24N8O/c1-15-6-2-3-7-16(15)14-27-9-5-10-28(12-11-27)20-24-19(22)29-21(25-20)23-18(26-29)17-8-4-13-30-17/h2-4,6-8,13H,5,9-12,14H2,1H3,(H2,22,23,24,25,26)
InChIKeyWSFSUOIAAGVEAB-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.38
Rot. Bonds4

About 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 69432652) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID69432652
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccccc1CN1CCCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C21H24N8O/c1-15-6-2-3-7-16(15)14-27-9-5-10-28(12-11-27)20-24-19(22)29-21(25-20)23-18(26-29)17-8-4-13-30-17/h2-4,6-8,13H,5,9-12,14H2,1H3,(H2,22,23,24,25,26)
InChIKeyWSFSUOIAAGVEAB-UHFFFAOYSA-N
XLogP2.38
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 69432652) is 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1ccccc1CN1CCCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is WSFSUOIAAGVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-15-6-2-3-7-16(15)14-27-9-5-10-28(12-11-27)20-24-19(22)29-21(25-20)23-18(26-29)17-8-4-13-30-17/h2-4,6-8,13H,5,9-12,14H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 404.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 69432652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).