2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

C22H27ClN4O2S2 — CID 42119581

About 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 42119581) has the molecular formula C22H27ClN4O2S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 42119581
• Molecular Formula: C22H27ClN4O2S2
• Molecular Weight: 479.07 g/mol
• Exact Mass: 478.13
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)N(C)Cc1cccs1
• InChI: InChI=1S/C22H27ClN4O2S2/c1-4-16(5-2)27-20(14-29-19-11-7-6-10-18(19)23)24-25-22(27)31-15-21(28)26(3)13-17-9-8-12-30-17/h6-12,16H,4-5,13-15H2,1-3H3
• InChIKey: BTIHGTVDKIQLRU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.07
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (CID 42119581) is 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)N(C)Cc1cccs1.

What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is BTIHGTVDKIQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S2/c1-4-16(5-2)27-20(14-29-19-11-7-6-10-18(19)23)24-25-22(27)31-15-21(28)26(3)13-17-9-8-12-30-17/h6-12,16H,4-5,13-15H2,1-3H3.

What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?

2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 479.07 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 42119581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).