3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide

C17H17F8N5O2S — CID 169079323

About 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide

3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide (PubChem CID 169079323) has the molecular formula C17H17F8N5O2S and a molecular weight of 513.44 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide.

Molecular Properties

• Compound Name: 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide
• PubChem CID: 169079323
• Molecular Formula: C17H17F8N5O2S
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.14
• IUPAC Name: 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide
• SMILES: [2H]C([2H])([2H])C(C)(C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1)C([2H])([2H])[2H]
• InChI: InChI=1S/C17H17F8N5O2S/c1-16(2,3)15(32)30(26)13(31)4-5-29-9-27-14(28-29)10-6-11(17(18,19)20)8-12(7-10)33(21,22,23,24)25/h4-9H,26H2,1-3H3/i1D3,2D3
• InChIKey: JFKBPXKSLWWLKW-WFGJKAKNSA-N
• XLogP: 5.37
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide?

The IUPAC name of 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide (CID 169079323) is 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide.

What is the SMILES notation for 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide?

The canonical SMILES for 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide is [2H]C([2H])([2H])C(C)(C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1)C([2H])([2H])[2H].

What is the InChIKey of 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide?

The InChIKey is JFKBPXKSLWWLKW-WFGJKAKNSA-N. The full InChI is InChI=1S/C17H17F8N5O2S/c1-16(2,3)15(32)30(26)13(31)4-5-29-9-27-14(28-29)10-6-11(17(18,19)20)8-12(7-10)33(21,22,23,24)25/h4-9H,26H2,1-3H3/i1D3,2D3.

What are the key properties of 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide?

3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide has a molecular weight of 513.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide is sourced from PubChem (CID 169079323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).