N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C38H50N4O4S — CID 42731077

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42731077) has the molecular formula C38H50N4O4S and a molecular weight of 658.91 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42731077
• Molecular Formula: C38H50N4O4S
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.36
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C38H50N4O4S/c1-9-37(3,4)28-16-21-33(32(25-28)38(5,6)10-2)46-23-12-11-22-39-34(43)26-47-36-41-40-35(27-14-13-15-31(24-27)45-8)42(36)29-17-19-30(44-7)20-18-29/h13-21,24-25H,9-12,22-23,26H2,1-8H3,(H,39,43)
• InChIKey: DVWLYIYKVKWWJW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	8.39
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-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42731077) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DVWLYIYKVKWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O4S/c1-9-37(3,4)28-16-21-33(32(25-28)38(5,6)10-2)46-23-12-11-22-39-34(43)26-47-36-41-40-35(27-14-13-15-31(24-27)45-8)42(36)29-17-19-30(44-7)20-18-29/h13-21,24-25H,9-12,22-23,26H2,1-8H3,(H,39,43).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 658.91 g/mol, XLogP of 8.39, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).