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

C26H33N7O3 — CID 71625253

IUPAC[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C26H33N7O3/c1-2-3-4-5-6-7-8-11-22(34)36-20-14-12-19(13-15-20)16-17-28-25-30-24(27)33-26(31-25)29-23(32-33)21-10-9-18-35-21/h9-10,12-15,18H,2-8,11,16-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyCTYRXMVWPLIBKU-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.06
Rot. Bonds14

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

[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate (PubChem CID 71625253) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate
PubChem CID71625253
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C26H33N7O3/c1-2-3-4-5-6-7-8-11-22(34)36-20-14-12-19(13-15-20)16-17-28-25-30-24(27)33-26(31-25)29-23(32-33)21-10-9-18-35-21/h9-10,12-15,18H,2-8,11,16-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyCTYRXMVWPLIBKU-UHFFFAOYSA-N
XLogP5.06
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate?
The IUPAC name of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate (CID 71625253) is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate.
What is the SMILES notation for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate?
The canonical SMILES for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.
What is the InChIKey of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate?
The InChIKey is CTYRXMVWPLIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-2-3-4-5-6-7-8-11-22(34)36-20-14-12-19(13-15-20)16-17-28-25-30-24(27)33-26(31-25)29-23(32-33)21-10-9-18-35-21/h9-10,12-15,18H,2-8,11,16-17H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate?
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate has a molecular weight of 491.60 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate is sourced from PubChem (CID 71625253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).