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

C16H14F9N5O2S — CID 169079326

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

2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (PubChem CID 169079326) has the molecular formula C16H14F9N5O2S and a molecular weight of 511.37 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

Molecular Properties

• Compound Name: 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
• PubChem CID: 169079326
• Molecular Formula: C16H14F9N5O2S
• Molecular Weight: 511.37 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
• SMILES: CC(C)(F)C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
• InChI: InChI=1S/C16H14F9N5O2S/c1-15(2,17)14(32)30(26)12(31)3-4-29-8-27-13(28-29)9-5-10(16(18,19)20)7-11(6-9)33(21,22,23,24)25/h3-8H,26H2,1-2H3
• InChIKey: XJMAKZWTGOACAI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	5.07
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 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?

The IUPAC name of 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (CID 169079326) is 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

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

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

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

The InChIKey is XJMAKZWTGOACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9N5O2S/c1-15(2,17)14(32)30(26)12(31)3-4-29-8-27-13(28-29)9-5-10(16(18,19)20)7-11(6-9)33(21,22,23,24)25/h3-8H,26H2,1-2H3.

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

2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide has a molecular weight of 511.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 169079326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).