2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide

C22H21FN6O3S3 — CID 121315693

About 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 121315693) has the molecular formula C22H21FN6O3S3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 121315693
• Molecular Formula: C22H21FN6O3S3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.08
• IUPAC Name: 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2nnc(-c3ccc(CS(C)(=O)=O)cc3)s2)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C22H21FN6O3S3/c1-3-29-19(15-8-10-17(23)11-9-15)25-28-22(29)33-12-18(30)24-21-27-26-20(34-21)16-6-4-14(5-7-16)13-35(2,31)32/h4-11H,3,12-13H2,1-2H3,(H,24,27,30)
• InChIKey: SVNGVFUZCQEINT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 121315693) is 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nnc(-c3ccc(CS(C)(=O)=O)cc3)s2)nnc1-c1ccc(F)cc1.

What is the InChIKey of 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is SVNGVFUZCQEINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S3/c1-3-29-19(15-8-10-17(23)11-9-15)25-28-22(29)33-12-18(30)24-21-27-26-20(34-21)16-6-4-14(5-7-16)13-35(2,31)32/h4-11H,3,12-13H2,1-2H3,(H,24,27,30).

What are the key properties of 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 532.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 121315693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).