2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole

C15H11N7O3S — CID 154802902

IUPAC2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole
SMILESCC(Sc1ncnc2nc[nH]c12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H11N7O3S/c1-8(26-15-11-12(17-6-16-11)18-7-19-15)13-20-21-14(25-13)9-2-4-10(5-3-9)22(23)24/h2-8H,1H3,(H,16,17,18,19)
InChIKeyHKVUPJLFXBKDOU-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.16
Rot. Bonds5

About 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole (PubChem CID 154802902) has the molecular formula C15H11N7O3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole
PubChem CID154802902
Molecular FormulaC15H11N7O3S
Molecular Weight369.37 g/mol
Exact Mass369.06
IUPAC Name2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole
SMILESCC(Sc1ncnc2nc[nH]c12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H11N7O3S/c1-8(26-15-11-12(17-6-16-11)18-7-19-15)13-20-21-14(25-13)9-2-4-10(5-3-9)22(23)24/h2-8H,1H3,(H,16,17,18,19)
InChIKeyHKVUPJLFXBKDOU-UHFFFAOYSA-N
XLogP3.16
TPSA136.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole (CID 154802902) is 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole is CC(Sc1ncnc2nc[nH]c12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole?
The InChIKey is HKVUPJLFXBKDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O3S/c1-8(26-15-11-12(17-6-16-11)18-7-19-15)13-20-21-14(25-13)9-2-4-10(5-3-9)22(23)24/h2-8H,1H3,(H,16,17,18,19).
What are the key properties of 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole has a molecular weight of 369.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 154802902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).