2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide

C22H23F3N6OS — CID 46475209

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide (PubChem CID 46475209) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
• PubChem CID: 46475209
• Molecular Formula: C22H23F3N6OS
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
• InChI: InChI=1S/C22H23F3N6OS/c1-14-2-4-15(5-3-14)20-28-29-21(33)31(20)13-19(32)27-17-8-10-30(11-9-17)18-7-6-16(12-26-18)22(23,24)25/h2-7,12,17H,8-11,13H2,1H3,(H,27,32)(H,29,33)
• InChIKey: TYTKFLIDCFRMOE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide (CID 46475209) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.

What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide?

The InChIKey is TYTKFLIDCFRMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS/c1-14-2-4-15(5-3-14)20-28-29-21(33)31(20)13-19(32)27-17-8-10-30(11-9-17)18-7-6-16(12-26-18)22(23,24)25/h2-7,12,17H,8-11,13H2,1H3,(H,27,32)(H,29,33).

What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide?

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide has a molecular weight of 476.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 46475209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).