[2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C31H26F3N7O3S2 — CID 3981229

About [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3981229) has the molecular formula C31H26F3N7O3S2 and a molecular weight of 665.72 g/mol. Its IUPAC name is [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 3981229
• Molecular Formula: C31H26F3N7O3S2
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.15
• IUPAC Name: [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C31H26F3N7O3S2/c32-31(33,34)22-7-4-8-25(18-22)40-27(17-21-5-2-1-3-6-21)36-37-30(40)46-20-28-35-26(19-45-28)29(42)39-15-13-38(14-16-39)23-9-11-24(12-10-23)41(43)44/h1-12,18-19H,13-17,20H2
• InChIKey: NBBAPFQZFDQVLY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 110.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3981229) is [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is NBBAPFQZFDQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O3S2/c32-31(33,34)22-7-4-8-25(18-22)40-27(17-21-5-2-1-3-6-21)36-37-30(40)46-20-28-35-26(19-45-28)29(42)39-15-13-38(14-16-39)23-9-11-24(12-10-23)41(43)44/h1-12,18-19H,13-17,20H2.

What are the key properties of [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 665.72 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3981229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).