2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C20H30N6O2S — CID 16512153

About 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 16512153) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
• PubChem CID: 16512153
• Molecular Formula: C20H30N6O2S
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
• SMILES: CCC(c1nnc(SCC(=O)NC(=O)NC(C)C)n1Cc1ccccc1)N(C)C
• InChI: InChI=1S/C20H30N6O2S/c1-6-16(25(4)5)18-23-24-20(26(18)12-15-10-8-7-9-11-15)29-13-17(27)22-19(28)21-14(2)3/h7-11,14,16H,6,12-13H2,1-5H3,(H2,21,22,27,28)
• InChIKey: UGZYGRAOIWQXFZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 16512153) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CCC(c1nnc(SCC(=O)NC(=O)NC(C)C)n1Cc1ccccc1)N(C)C.

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

The InChIKey is UGZYGRAOIWQXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-6-16(25(4)5)18-23-24-20(26(18)12-15-10-8-7-9-11-15)29-13-17(27)22-19(28)21-14(2)3/h7-11,14,16H,6,12-13H2,1-5H3,(H2,21,22,27,28).

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

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 418.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 16512153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).