4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide

C17H16N8O4 — CID 151466390

IUPAC4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide
SMILESNc1nc(NCCOc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C17H16N8O4/c18-15-21-16(22-17-20-13(23-25(15)17)12-2-1-8-29-12)19-7-9-28-11-5-3-10(4-6-11)14(26)24-27/h1-6,8,27H,7,9H2,(H,24,26)(H3,18,19,20,21,22,23)
InChIKeyPJNUGWFLZYJQDS-UHFFFAOYSA-N
MW396.37 g/mol
LogP0.97
Rot. Bonds7

About 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide

4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide (PubChem CID 151466390) has the molecular formula C17H16N8O4 and a molecular weight of 396.37 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]ethoxy]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide
PubChem CID151466390
Molecular FormulaC17H16N8O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide
SMILESNc1nc(NCCOc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C17H16N8O4/c18-15-21-16(22-17-20-13(23-25(15)17)12-2-1-8-29-12)19-7-9-28-11-5-3-10(4-6-11)14(26)24-27/h1-6,8,27H,7,9H2,(H,24,26)(H3,18,19,20,21,22,23)
InChIKeyPJNUGWFLZYJQDS-UHFFFAOYSA-N
XLogP0.97
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]ethoxy]-N-hydroxybenzamide?
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]ethoxy]-N-hydroxybenzamide (CID 151466390) is 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide.
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]ethoxy]-N-hydroxybenzamide?
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]ethoxy]-N-hydroxybenzamide is Nc1nc(NCCOc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12.
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]ethoxy]-N-hydroxybenzamide?
The InChIKey is PJNUGWFLZYJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O4/c18-15-21-16(22-17-20-13(23-25(15)17)12-2-1-8-29-12)19-7-9-28-11-5-3-10(4-6-11)14(26)24-27/h1-6,8,27H,7,9H2,(H,24,26)(H3,18,19,20,21,22,23).
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]ethoxy]-N-hydroxybenzamide?
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide has a molecular weight of 396.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 11 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]ethoxy]-N-hydroxybenzamide is sourced from PubChem (CID 151466390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).