4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C17H10F6N4S — CID 123522342

IUPAC4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4S/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14-25-26-15(28)27(14)24-9-10-4-2-1-3-5-10/h1-9H,(H,26,28)
InChIKeyLIYSMWVTYZFGBP-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.53
Rot. Bonds3

About 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 123522342) has the molecular formula C17H10F6N4S and a molecular weight of 416.35 g/mol. Its IUPAC name is 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID123522342
Molecular FormulaC17H10F6N4S
Molecular Weight416.35 g/mol
Exact Mass416.05
IUPAC Name4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4S/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14-25-26-15(28)27(14)24-9-10-4-2-1-3-5-10/h1-9H,(H,26,28)
InChIKeyLIYSMWVTYZFGBP-UHFFFAOYSA-N
XLogP5.53
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 123522342) is 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LIYSMWVTYZFGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4S/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14-25-26-15(28)27(14)24-9-10-4-2-1-3-5-10/h1-9H,(H,26,28).
What are the key properties of 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 416.35 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 123522342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).