N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H16FN5O2S2 — CID 135817229

About N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135817229) has the molecular formula C22H16FN5O2S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135817229
• Molecular Formula: C22H16FN5O2S2
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.07
• IUPAC Name: N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1sc(NC(=O)CSc2n[nH]c(-c3ccc(O)cc3)n2)c(C#N)c1-c1ccc(F)cc1
• InChI: InChI=1S/C22H16FN5O2S2/c1-12-19(13-2-6-15(23)7-3-13)17(10-24)21(32-12)25-18(30)11-31-22-26-20(27-28-22)14-4-8-16(29)9-5-14/h2-9,29H,11H2,1H3,(H,25,30)(H,26,27,28)
• InChIKey: MEUXKTBAGDDNMC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135817229) is N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1sc(NC(=O)CSc2n[nH]c(-c3ccc(O)cc3)n2)c(C#N)c1-c1ccc(F)cc1.

What is the InChIKey of N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is MEUXKTBAGDDNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S2/c1-12-19(13-2-6-15(23)7-3-13)17(10-24)21(32-12)25-18(30)11-31-22-26-20(27-28-22)14-4-8-16(29)9-5-14/h2-9,29H,11H2,1H3,(H,25,30)(H,26,27,28).

What are the key properties of N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135817229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).