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

C18H17N7O3 — CID 71625252

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] acetate
SMILESCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C18H17N7O3/c1-11(26)28-13-6-4-12(5-7-13)8-9-20-17-22-16(19)25-18(23-17)21-15(24-25)14-3-2-10-27-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyJJGNQMWLQQRWSF-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.94
Rot. Bonds6

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] acetate

[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] acetate (PubChem CID 71625252) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 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] acetate.

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] acetate
PubChem CID71625252
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
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] acetate
SMILESCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C18H17N7O3/c1-11(26)28-13-6-4-12(5-7-13)8-9-20-17-22-16(19)25-18(23-17)21-15(24-25)14-3-2-10-27-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyJJGNQMWLQQRWSF-UHFFFAOYSA-N
XLogP1.94
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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] acetate?
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] acetate (CID 71625252) 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] acetate.
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] acetate?
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] acetate is CC(=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] acetate?
The InChIKey is JJGNQMWLQQRWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3/c1-11(26)28-13-6-4-12(5-7-13)8-9-20-17-22-16(19)25-18(23-17)21-15(24-25)14-3-2-10-27-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22,23,24).
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] acetate?
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] acetate has a molecular weight of 379.38 g/mol, XLogP of 1.94, 6 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] acetate is sourced from PubChem (CID 71625252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).