2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

C21H32F3N7OS — CID 11642183

About 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 11642183) has the molecular formula C21H32F3N7OS and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• PubChem CID: 11642183
• Molecular Formula: C21H32F3N7OS
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.23
• IUPAC Name: 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• SMILES: COCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C
• InChI: InChI=1S/C21H32F3N7OS/c1-20(2,3)18-25-15(21(22,23)24)13-16(26-18)31-10-8-30(9-11-31)7-6-12-33-19-28-27-17(14-32-5)29(19)4/h13H,6-12,14H2,1-5H3
• InChIKey: WVRHMZOERUOVLB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 72.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?

The IUPAC name of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 11642183) is 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?

The canonical SMILES for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is COCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.

What is the InChIKey of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?

The InChIKey is WVRHMZOERUOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N7OS/c1-20(2,3)18-25-15(21(22,23)24)13-16(26-18)31-10-8-30(9-11-31)7-6-12-33-19-28-27-17(14-32-5)29(19)4/h13H,6-12,14H2,1-5H3.

What are the key properties of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?

2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 487.60 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11642183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).