1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole

C18H10Cl4F3N3 — CID 89308779

IUPAC1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole
SMILESFC(F)(F)C(/C=C/c1ccc(-n2cncn2)cc1Cl)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H10Cl4F3N3/c19-14-7-12(28-9-26-8-27-28)3-1-10(14)2-4-13(18(23,24)25)11-5-15(20)17(22)16(21)6-11/h1-9,13H/b4-2+
InChIKeyNBFDZJOJWRMFFA-DUXPYHPUSA-N
MW467.11 g/mol
LogP7.24
Rot. Bonds4

About 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole

1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole (PubChem CID 89308779) has the molecular formula C18H10Cl4F3N3 and a molecular weight of 467.11 g/mol. Its IUPAC name is 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole
PubChem CID89308779
Molecular FormulaC18H10Cl4F3N3
Molecular Weight467.11 g/mol
Exact Mass464.96
IUPAC Name1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole
SMILESFC(F)(F)C(/C=C/c1ccc(-n2cncn2)cc1Cl)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H10Cl4F3N3/c19-14-7-12(28-9-26-8-27-28)3-1-10(14)2-4-13(18(23,24)25)11-5-15(20)17(22)16(21)6-11/h1-9,13H/b4-2+
InChIKeyNBFDZJOJWRMFFA-DUXPYHPUSA-N
XLogP7.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.11
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole (CID 89308779) is 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole is FC(F)(F)C(/C=C/c1ccc(-n2cncn2)cc1Cl)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole?
The InChIKey is NBFDZJOJWRMFFA-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H10Cl4F3N3/c19-14-7-12(28-9-26-8-27-28)3-1-10(14)2-4-13(18(23,24)25)11-5-15(20)17(22)16(21)6-11/h1-9,13H/b4-2+.
What are the key properties of 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole?
1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole has a molecular weight of 467.11 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 89308779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).