2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C16H20N8OS3 — CID 655081

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 655081) has the molecular formula C16H20N8OS3 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 655081
• Molecular Formula: C16H20N8OS3
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.09
• IUPAC Name: 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2C)s1
• InChI: InChI=1S/C16H20N8OS3/c1-5-13-21-22-15(28-13)19-12(25)8-27-16-23-20-11(24(16)4)7-26-14-17-9(2)6-10(3)18-14/h6H,5,7-8H2,1-4H3,(H,19,22,25)
• InChIKey: CEGRDYNAZJVWJD-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 655081) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2C)s1.

What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is CEGRDYNAZJVWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8OS3/c1-5-13-21-22-15(28-13)19-12(25)8-27-16-23-20-11(24(16)4)7-26-14-17-9(2)6-10(3)18-14/h6H,5,7-8H2,1-4H3,(H,19,22,25).

What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 436.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 655081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).