1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H18ClN3OS3 — CID 2119434

About 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2119434) has the molecular formula C21H18ClN3OS3 and a molecular weight of 460.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2119434
• Molecular Formula: C21H18ClN3OS3
• Molecular Weight: 460.05 g/mol
• Exact Mass: 459.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccc(Cl)s1
• InChI: InChI=1S/C21H18ClN3OS3/c22-19-9-8-18(29-19)17(26)14-28-21-24-23-20(13-16-7-4-12-27-16)25(21)11-10-15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2
• InChIKey: YUQNYYRUHUOZMS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 47.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2119434) is 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is YUQNYYRUHUOZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS3/c22-19-9-8-18(29-19)17(26)14-28-21-24-23-20(13-16-7-4-12-27-16)25(21)11-10-15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2.

What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 460.05 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2119434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).