(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C21H19N3O4S — CID 98226083

About (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 98226083) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

• Compound Name: (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• PubChem CID: 98226083
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• SMILES: COc1ccc(-c2nn([C@@H]3CC(=O)[C@@H]4OC[C@@H]3O4)c(=S)n2-c2ccccc2)cc1
• InChI: InChI=1S/C21H19N3O4S/c1-26-15-9-7-13(8-10-15)19-22-24(16-11-17(25)20-27-12-18(16)28-20)21(29)23(19)14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18+,20-/m1/s1
• InChIKey: CCQGEQHRADNQBZ-IMFGXOCKSA-N
• XLogP: 3.33
• TPSA: 67.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The IUPAC name of (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 98226083) is (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

What is the SMILES notation for (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The canonical SMILES for (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is COc1ccc(-c2nn([C@@H]3CC(=O)[C@@H]4OC[C@@H]3O4)c(=S)n2-c2ccccc2)cc1.

What is the InChIKey of (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The InChIKey is CCQGEQHRADNQBZ-IMFGXOCKSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-26-15-9-7-13(8-10-15)19-22-24(16-11-17(25)20-27-12-18(16)28-20)21(29)23(19)14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18+,20-/m1/s1.

What are the key properties of (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 409.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 98226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).