5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C17H9F6N3S — CID 16620216

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3c(F)c(F)c(F)c(F)c3F)n[nH]2)cc1
InChIInChI=1S/C17H9F6N3S/c18-9-4-1-8(2-5-9)3-6-11-24-17(26-25-11)27-7-10-12(19)14(21)16(23)15(22)13(10)20/h1-6H,7H2,(H,24,25,26)/b6-3+
InChIKeyBIZBFFVJSCYWMX-ZZXKWVIFSA-N
MW401.34 g/mol
LogP5.10
Rot. Bonds5

About 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 16620216) has the molecular formula C17H9F6N3S and a molecular weight of 401.34 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID16620216
Molecular FormulaC17H9F6N3S
Molecular Weight401.34 g/mol
Exact Mass401.04
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3c(F)c(F)c(F)c(F)c3F)n[nH]2)cc1
InChIInChI=1S/C17H9F6N3S/c18-9-4-1-8(2-5-9)3-6-11-24-17(26-25-11)27-7-10-12(19)14(21)16(23)15(22)13(10)20/h1-6H,7H2,(H,24,25,26)/b6-3+
InChIKeyBIZBFFVJSCYWMX-ZZXKWVIFSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 16620216) is 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCc3c(F)c(F)c(F)c(F)c3F)n[nH]2)cc1.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BIZBFFVJSCYWMX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H9F6N3S/c18-9-4-1-8(2-5-9)3-6-11-24-17(26-25-11)27-7-10-12(19)14(21)16(23)15(22)13(10)20/h1-6H,7H2,(H,24,25,26)/b6-3+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 401.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).