2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide

C22H19Br2N5O2S2 — CID 19637833

About 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19637833) has the molecular formula C22H19Br2N5O2S2 and a molecular weight of 609.37 g/mol. Its IUPAC name is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19637833
• Molecular Formula: C22H19Br2N5O2S2
• Molecular Weight: 609.37 g/mol
• Exact Mass: 606.93
• IUPAC Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CC(Oc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1C
• InChI: InChI=1S/C22H19Br2N5O2S2/c1-13(31-17-9-7-16(24)8-10-17)20-27-28-22(29(20)2)33-12-19(30)26-21-25-18(11-32-21)14-3-5-15(23)6-4-14/h3-11,13H,12H2,1-2H3,(H,25,26,30)
• InChIKey: IDMLCGMSXOSVLB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.37
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (CID 19637833) is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is CC(Oc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1C.

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

The InChIKey is IDMLCGMSXOSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N5O2S2/c1-13(31-17-9-7-16(24)8-10-17)20-27-28-22(29(20)2)33-12-19(30)26-21-25-18(11-32-21)14-3-5-15(23)6-4-14/h3-11,13H,12H2,1-2H3,(H,25,26,30).

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

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 609.37 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19637833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).