N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H26N4O4S — CID 3213747

About N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213747) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3213747
• Molecular Formula: C21H26N4O4S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.17
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COCCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccoc1C
• InChI: InChI=1S/C21H26N4O4S/c1-14-6-7-18(28-4)17(12-14)22-19(26)13-30-21-24-23-20(16-8-11-29-15(16)2)25(21)9-5-10-27-3/h6-8,11-12H,5,9-10,13H2,1-4H3,(H,22,26)
• InChIKey: SKOFAEIVSLPHHX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213747) is N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccoc1C.

What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SKOFAEIVSLPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-6-7-18(28-4)17(12-14)22-19(26)13-30-21-24-23-20(16-8-11-29-15(16)2)25(21)9-5-10-27-3/h6-8,11-12H,5,9-10,13H2,1-4H3,(H,22,26).

What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).