2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C19H17N7O4S — CID 46824502

About 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 46824502) has the molecular formula C19H17N7O4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 46824502
• Molecular Formula: C19H17N7O4S
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.11
• IUPAC Name: 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: COc1ccc(C)cc1-n1nnnc1SC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C19H17N7O4S/c1-11-4-9-16(29-3)15(10-11)25-19(22-23-24-25)31-12(2)17-20-21-18(30-17)13-5-7-14(8-6-13)26(27)28/h4-10,12H,1-3H3
• InChIKey: MNUNTTGPWPIXIW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 134.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 46824502) is 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is COc1ccc(C)cc1-n1nnnc1SC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is MNUNTTGPWPIXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S/c1-11-4-9-16(29-3)15(10-11)25-19(22-23-24-25)31-12(2)17-20-21-18(30-17)13-5-7-14(8-6-13)26(27)28/h4-10,12H,1-3H3.

What are the key properties of 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 439.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).