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

C22H34F3N7S — CID 66674252

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

2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (PubChem CID 66674252) has the molecular formula C22H34F3N7S and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
• PubChem CID: 66674252
• Molecular Formula: C22H34F3N7S
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.25
• IUPAC Name: 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
• SMILES: CCCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1
• InChI: InChI=1S/C22H34F3N7S/c1-6-8-16-15-17(27-18(26-16)21(2,3)4)32-12-10-31(11-13-32)9-7-14-33-20-29-28-19(30(20)5)22(23,24)25/h15H,6-14H2,1-5H3
• InChIKey: HMPQLVNDNOYUTI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?

The IUPAC name of 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (CID 66674252) is 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

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

The canonical SMILES for 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is CCCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1.

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

The InChIKey is HMPQLVNDNOYUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N7S/c1-6-8-16-15-17(27-18(26-16)21(2,3)4)32-12-10-31(11-13-32)9-7-14-33-20-29-28-19(30(20)5)22(23,24)25/h15H,6-14H2,1-5H3.

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

2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine has a molecular weight of 485.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is sourced from PubChem (CID 66674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).