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

C22H35ClF3N7S — CID 66674251

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

2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride (PubChem CID 66674251) has the molecular formula C22H35ClF3N7S and a molecular weight of 522.09 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;hydrochloride.

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;hydrochloride
• PubChem CID: 66674251
• Molecular Formula: C22H35ClF3N7S
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.23
• 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;hydrochloride
• SMILES: CCCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1.Cl
• InChI: InChI=1S/C22H34F3N7S.ClH/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;1H
• InChIKey: BRDSSNMXHYIRIG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	4.60
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;hydrochloride?

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;hydrochloride (CID 66674251) is 2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride.

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;hydrochloride?

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;hydrochloride is CCCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1.Cl.

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;hydrochloride?

The InChIKey is BRDSSNMXHYIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N7S.ClH/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;1H.

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;hydrochloride?

2-tert-butyl-4-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 4.60, 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;hydrochloride is sourced from PubChem (CID 66674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).