ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C21H25N7O5S — CID 145064908

About ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 145064908) has the molecular formula C21H25N7O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 145064908
• Molecular Formula: C21H25N7O5S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.16
• IUPAC Name: ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C.CC.CC.O=Nc1cc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C16H9N7O5S.2C2H6.CH4/c24-21-11-5-10(6-12(7-11)23(25)26)14-18-13(28-22-14)8-29-16-20-19-15(27-16)9-1-3-17-4-2-9;2*1-2;/h1-7H,8H2;2*1-2H3;1H4
• InChIKey: CTGTURLEBBVKIH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 163.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 145064908) is ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is C.CC.CC.O=Nc1cc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc([N+](=O)[O-])c1.

What is the InChIKey of ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is CTGTURLEBBVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N7O5S.2C2H6.CH4/c24-21-11-5-10(6-12(7-11)23(25)26)14-18-13(28-22-14)8-29-16-20-19-15(27-16)9-1-3-17-4-2-9;2*1-2;/h1-7H,8H2;2*1-2H3;1H4.

What are the key properties of ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 487.54 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 145064908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).