N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide

C17H15F8N5O3S — CID 146270594

About N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide

N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide (PubChem CID 146270594) has the molecular formula C17H15F8N5O3S and a molecular weight of 521.39 g/mol. Its IUPAC name is N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
• PubChem CID: 146270594
• Molecular Formula: C17H15F8N5O3S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 521.08
• IUPAC Name: N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1)NNC(=O)C1CCOC1
• InChI: InChI=1S/C17H15F8N5O3S/c18-17(19,20)12-5-11(6-13(7-12)34(21,22,23,24)25)15-26-9-30(29-15)3-1-14(31)27-28-16(32)10-2-4-33-8-10/h1,3,5-7,9-10H,2,4,8H2,(H,27,31)(H,28,32)/b3-1-
• InChIKey: ITZCJZNQRIXMRI-IWQZZHSRSA-N
• XLogP: 4.28
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?

The IUPAC name of N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide (CID 146270594) is N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide.

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

The canonical SMILES for N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1)NNC(=O)C1CCOC1.

What is the InChIKey of N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?

The InChIKey is ITZCJZNQRIXMRI-IWQZZHSRSA-N. The full InChI is InChI=1S/C17H15F8N5O3S/c18-17(19,20)12-5-11(6-13(7-12)34(21,22,23,24)25)15-26-9-30(29-15)3-1-14(31)27-28-16(32)10-2-4-33-8-10/h1,3,5-7,9-10H,2,4,8H2,(H,27,31)(H,28,32)/b3-1-.

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

N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide has a molecular weight of 521.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide is sourced from PubChem (CID 146270594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).