2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C21H19N5O2S2 — CID 56568294

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56568294) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• PubChem CID: 56568294
• Molecular Formula: C21H19N5O2S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.10
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• SMILES: COc1ccc(-c2nc(SCC(=O)NC(c3ccccc3)c3nccs3)n[nH]2)cc1
• InChI: InChI=1S/C21H19N5O2S2/c1-28-16-9-7-15(8-10-16)19-24-21(26-25-19)30-13-17(27)23-18(20-22-11-12-29-20)14-5-3-2-4-6-14/h2-12,18H,13H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: ACMHZFLCZUWJJL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56568294) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is COc1ccc(-c2nc(SCC(=O)NC(c3ccccc3)c3nccs3)n[nH]2)cc1.

What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

The InChIKey is ACMHZFLCZUWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-28-16-9-7-15(8-10-16)19-24-21(26-25-19)30-13-17(27)23-18(20-22-11-12-29-20)14-5-3-2-4-6-14/h2-12,18H,13H2,1H3,(H,23,27)(H,24,25,26).

What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56568294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).