2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H17F3N6O2S2 — CID 3500362

About 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3500362) has the molecular formula C21H17F3N6O2S2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 3500362
• Molecular Formula: C21H17F3N6O2S2
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C21H17F3N6O2S2/c22-21(23,24)18-27-28-19(34-18)25-16(32)12-33-20-29-26-17(14-8-4-5-9-15(14)31)30(20)11-10-13-6-2-1-3-7-13/h1-9,31H,10-12H2,(H,25,28,32)
• InChIKey: CSLYKNOUDBIBDB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3500362) is 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is CSLYKNOUDBIBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S2/c22-21(23,24)18-27-28-19(34-18)25-16(32)12-33-20-29-26-17(14-8-4-5-9-15(14)31)30(20)11-10-13-6-2-1-3-7-13/h1-9,31H,10-12H2,(H,25,28,32).

What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3500362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).