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

C21H33ClF3N7S — CID 66673378

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

2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 66673378) has the molecular formula C21H33ClF3N7S and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
• PubChem CID: 66673378
• Molecular Formula: C21H33ClF3N7S
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
• SMILES: CCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1.Cl
• InChI: InChI=1S/C21H32F3N7S.ClH/c1-6-15-14-16(26-17(25-15)20(2,3)4)31-11-9-30(10-12-31)8-7-13-32-19-28-27-18(29(19)5)21(22,23)24;/h14H,6-13H2,1-5H3;1H
• InChIKey: HCBTYRIZFDIDAV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	4.21
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-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride?

The IUPAC name of 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride (CID 66673378) is 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride.

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

The canonical SMILES for 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride is CCc1cc(N2CCN(CCCSc3nnc(C(F)(F)F)n3C)CC2)nc(C(C)(C)C)n1.Cl.

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

The InChIKey is HCBTYRIZFDIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N7S.ClH/c1-6-15-14-16(26-17(25-15)20(2,3)4)31-11-9-30(10-12-31)8-7-13-32-19-28-27-18(29(19)5)21(22,23)24;/h14H,6-13H2,1-5H3;1H.

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

2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 508.06 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-ethyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 66673378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).