N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H28N4OS2 — CID 19720466

About N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720466) has the molecular formula C22H28N4OS2 and a molecular weight of 428.63 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19720466
• Molecular Formula: C22H28N4OS2
• Molecular Weight: 428.63 g/mol
• Exact Mass: 428.17
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1csc(C(C)C)c1
• InChI: InChI=1S/C22H28N4OS2/c1-6-7-26-21(17-11-19(14(2)3)28-12-17)24-25-22(26)29-13-20(27)23-18-9-15(4)8-16(5)10-18/h8-12,14H,6-7,13H2,1-5H3,(H,23,27)
• InChIKey: OQSIZQKJYTWFFJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720466) is N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1csc(C(C)C)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OQSIZQKJYTWFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS2/c1-6-7-26-21(17-11-19(14(2)3)28-12-17)24-25-22(26)29-13-20(27)23-18-9-15(4)8-16(5)10-18/h8-12,14H,6-7,13H2,1-5H3,(H,23,27).

What are the key properties of N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.63 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).