N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide

C25H17N5O3 — CID 154840072

IUPACN-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1n[nH]c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C25H17N5O3/c31-22(26-25-27-24(28-29-25)21-13-15-7-1-6-12-20(15)33-21)14-30-18-10-4-2-8-16(18)23(32)17-9-3-5-11-19(17)30/h1-13H,14H2,(H2,26,27,28,29,31)
InChIKeyXYEOEHJGRZYNCE-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.32
Rot. Bonds4

About N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide

N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 154840072) has the molecular formula C25H17N5O3 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

Compound NameN-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide
PubChem CID154840072
Molecular FormulaC25H17N5O3
Molecular Weight435.44 g/mol
Exact Mass435.13
IUPAC NameN-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1n[nH]c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C25H17N5O3/c31-22(26-25-27-24(28-29-25)21-13-15-7-1-6-12-20(15)33-21)14-30-18-10-4-2-8-16(18)23(32)17-9-3-5-11-19(17)30/h1-13H,14H2,(H2,26,27,28,29,31)
InChIKeyXYEOEHJGRZYNCE-UHFFFAOYSA-N
XLogP4.32
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide?
The IUPAC name of N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide (CID 154840072) is N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide.
What is the SMILES notation for N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide?
The canonical SMILES for N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide is O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1n[nH]c(-c2cc3ccccc3o2)n1.
What is the InChIKey of N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide?
The InChIKey is XYEOEHJGRZYNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O3/c31-22(26-25-27-24(28-29-25)21-13-15-7-1-6-12-20(15)33-21)14-30-18-10-4-2-8-16(18)23(32)17-9-3-5-11-19(17)30/h1-13H,14H2,(H2,26,27,28,29,31).
What are the key properties of N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide?
N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 435.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 154840072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).