ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate

C22H25N7O4 — CID 71625118

IUPACethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C22H25N7O4/c1-2-31-18(30)6-4-13-32-16-9-7-15(8-10-16)11-12-24-21-26-20(23)29-22(27-21)25-19(28-29)17-5-3-14-33-17/h3,5,7-10,14H,2,4,6,11-13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeySCPKILBHPXAEEY-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.74
Rot. Bonds11

About ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate

ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate (PubChem CID 71625118) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate
PubChem CID71625118
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Nameethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C22H25N7O4/c1-2-31-18(30)6-4-13-32-16-9-7-15(8-10-16)11-12-24-21-26-20(23)29-22(27-21)25-19(28-29)17-5-3-14-33-17/h3,5,7-10,14H,2,4,6,11-13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeySCPKILBHPXAEEY-UHFFFAOYSA-N
XLogP2.74
TPSA142.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate (CID 71625118) is ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate?
The InChIKey is SCPKILBHPXAEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-2-31-18(30)6-4-13-32-16-9-7-15(8-10-16)11-12-24-21-26-20(23)29-22(27-21)25-19(28-29)17-5-3-14-33-17/h3,5,7-10,14H,2,4,6,11-13H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate?
ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate has a molecular weight of 451.49 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]butanoate is sourced from PubChem (CID 71625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).