5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole

C20H27N5O4S — CID 36811259

About 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole

5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 36811259) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
• PubChem CID: 36811259
• Molecular Formula: C20H27N5O4S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.18
• IUPAC Name: 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
• SMILES: CCCc1noc(CSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)n1
• InChI: InChI=1S/C20H27N5O4S/c1-5-7-17-21-18(29-24-17)13-30-20-23-22-19(25(20)10-6-11-26-2)14-8-9-15(27-3)16(12-14)28-4/h8-9,12H,5-7,10-11,13H2,1-4H3
• InChIKey: AWIFLSYODQDAGG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 97.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?

The IUPAC name of 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (CID 36811259) is 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(CSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)n1.

What is the InChIKey of 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?

The InChIKey is AWIFLSYODQDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-5-7-17-21-18(29-24-17)13-30-20-23-22-19(25(20)10-6-11-26-2)14-8-9-15(27-3)16(12-14)28-4/h8-9,12H,5-7,10-11,13H2,1-4H3.

What are the key properties of 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?

5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 433.53 g/mol, XLogP of 3.63, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 36811259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).