1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole

C18H12F5N3 — CID 89308734

IUPAC1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole
SMILESFc1cc(F)cc(C(/C=C/c2ccc(-n3cncn3)cc2)C(F)(F)F)c1
InChIInChI=1S/C18H12F5N3/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)6-3-12-1-4-16(5-2-12)26-11-24-10-25-26/h1-11,17H/b6-3+
InChIKeyGVVPDJAIXAQRQC-ZZXKWVIFSA-N
MW365.31 g/mol
LogP4.90
Rot. Bonds4

About 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole

1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole (PubChem CID 89308734) has the molecular formula C18H12F5N3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole
PubChem CID89308734
Molecular FormulaC18H12F5N3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole
SMILESFc1cc(F)cc(C(/C=C/c2ccc(-n3cncn3)cc2)C(F)(F)F)c1
InChIInChI=1S/C18H12F5N3/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)6-3-12-1-4-16(5-2-12)26-11-24-10-25-26/h1-11,17H/b6-3+
InChIKeyGVVPDJAIXAQRQC-ZZXKWVIFSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole with MolForge

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Related Compounds

1-[3-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-1,2,4-triazole
CID 89308779
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile
CID 86722566
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 89308781
1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-5-methylsulfanyl-1,2,4-triazole
CID 123513395
1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole
CID 89308803
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 74376737
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole (CID 89308734) is 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole is Fc1cc(F)cc(C(/C=C/c2ccc(-n3cncn3)cc2)C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole?
The InChIKey is GVVPDJAIXAQRQC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H12F5N3/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)6-3-12-1-4-16(5-2-12)26-11-24-10-25-26/h1-11,17H/b6-3+.
What are the key properties of 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole?
1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole has a molecular weight of 365.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 89308734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).