2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole

C13H9N5O3S — CID 1467930

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIInChI=1S/C13H9N5O3S/c19-18(20)10-3-1-9(2-4-10)8-22-13-17-16-12(21-13)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyIUECAPLVLKFDHW-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.73
Rot. Bonds5

About 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole

2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole (PubChem CID 1467930) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
PubChem CID1467930
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIInChI=1S/C13H9N5O3S/c19-18(20)10-3-1-9(2-4-10)8-22-13-17-16-12(21-13)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyIUECAPLVLKFDHW-UHFFFAOYSA-N
XLogP2.73
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole (CID 1467930) is 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The InChIKey is IUECAPLVLKFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3S/c19-18(20)10-3-1-9(2-4-10)8-22-13-17-16-12(21-13)11-7-14-5-6-15-11/h1-7H,8H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole has a molecular weight of 315.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 1467930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).