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

C20H15F3N6O2S2 — CID 3169001

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

2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3169001) has the molecular formula C20H15F3N6O2S2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 3169001
• Molecular Formula: C20H15F3N6O2S2
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.07
• IUPAC Name: 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C20H15F3N6O2S2/c21-20(22,23)17-26-27-18(33-17)24-15(31)11-32-19-28-25-16(13-8-4-5-9-14(13)30)29(19)10-12-6-2-1-3-7-12/h1-9,30H,10-11H2,(H,24,27,31)
• InChIKey: AOAUKWYBOLNTKC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3169001) is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1nnc(C(F)(F)F)s1.

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

The InChIKey is AOAUKWYBOLNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S2/c21-20(22,23)17-26-27-18(33-17)24-15(31)11-32-19-28-25-16(13-8-4-5-9-14(13)30)29(19)10-12-6-2-1-3-7-12/h1-9,30H,10-11H2,(H,24,27,31).

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

2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 492.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3169001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).