5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

C21H29N5O4S — CID 42948066

About 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 42948066) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 42948066
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: COCCCn1c(SC(C)c2nc(C(C)C)no2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C21H29N5O4S/c1-13(2)18-22-20(30-25-18)14(3)31-21-24-23-19(26(21)10-7-11-27-4)15-8-9-16(28-5)17(12-15)29-6/h8-9,12-14H,7,10-11H2,1-6H3
• InChIKey: RYEISXDRGCQVGX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 97.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.36
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-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 42948066) is 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is COCCCn1c(SC(C)c2nc(C(C)C)no2)nnc1-c1ccc(OC)c(OC)c1.

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

The InChIKey is RYEISXDRGCQVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13(2)18-22-20(30-25-18)14(3)31-21-24-23-19(26(21)10-7-11-27-4)15-8-9-16(28-5)17(12-15)29-6/h8-9,12-14H,7,10-11H2,1-6H3.

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

5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 447.56 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 42948066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).