1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C28H27F3N6O2S — CID 3984404

About 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 3984404) has the molecular formula C28H27F3N6O2S and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
• PubChem CID: 3984404
• Molecular Formula: C28H27F3N6O2S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCSc2nnc(-c3ccccc3)n2Cc2ccccc2)CC1
• InChI: InChI=1S/C28H27F3N6O2S/c29-28(30,31)23-11-12-24(25(19-23)37(38)39)35-15-13-34(14-16-35)17-18-40-27-33-32-26(22-9-5-2-6-10-22)36(27)20-21-7-3-1-4-8-21/h1-12,19H,13-18,20H2
• InChIKey: VDHIRWIAHYSGJU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 80.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?

The IUPAC name of 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 3984404) is 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

What is the SMILES notation for 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?

The canonical SMILES for 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCSc2nnc(-c3ccccc3)n2Cc2ccccc2)CC1.

What is the InChIKey of 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?

The InChIKey is VDHIRWIAHYSGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2S/c29-28(30,31)23-11-12-24(25(19-23)37(38)39)35-15-13-34(14-16-35)17-18-40-27-33-32-26(22-9-5-2-6-10-22)36(27)20-21-7-3-1-4-8-21/h1-12,19H,13-18,20H2.

What are the key properties of 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?

1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 568.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3984404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).