(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

C13H9N5O3 — CID 70234478

IUPAC(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](c2cc3cc(-c4ncn[nH]4)ccc3o2)N1
InChIInChI=1S/C13H9N5O3/c19-12-10(16-13(20)17-12)9-4-7-3-6(1-2-8(7)21-9)11-14-5-15-18-11/h1-5,10H,(H,14,15,18)(H2,16,17,19,20)/t10-/m0/s1
InChIKeyCGEIYRYGMJMHEJ-JTQLQIEISA-N
MW283.25 g/mol
LogP1.10
Rot. Bonds2

About (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (PubChem CID 70234478) has the molecular formula C13H9N5O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
PubChem CID70234478
Molecular FormulaC13H9N5O3
Molecular Weight283.25 g/mol
Exact Mass283.07
IUPAC Name(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](c2cc3cc(-c4ncn[nH]4)ccc3o2)N1
InChIInChI=1S/C13H9N5O3/c19-12-10(16-13(20)17-12)9-4-7-3-6(1-2-8(7)21-9)11-14-5-15-18-11/h1-5,10H,(H,14,15,18)(H2,16,17,19,20)/t10-/m0/s1
InChIKeyCGEIYRYGMJMHEJ-JTQLQIEISA-N
XLogP1.10
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (CID 70234478) is (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](c2cc3cc(-c4ncn[nH]4)ccc3o2)N1.
What is the InChIKey of (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The InChIKey is CGEIYRYGMJMHEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H9N5O3/c19-12-10(16-13(20)17-12)9-4-7-3-6(1-2-8(7)21-9)11-14-5-15-18-11/h1-5,10H,(H,14,15,18)(H2,16,17,19,20)/t10-/m0/s1.
What are the key properties of (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
(5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione has a molecular weight of 283.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(1H-1,2,4-triazol-5-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).