4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H9Br2FN4OS — CID 136739210

IUPAC4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N\n1c(-c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C15H9Br2FN4OS/c16-10-5-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-1-3-11(18)4-2-8/h1-7,23H,(H,21,24)/b19-7-
InChIKeyDRCOJHGLZFTRKJ-GXHLCREISA-N
MW472.14 g/mol
LogP4.86
Rot. Bonds3

About 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136739210) has the molecular formula C15H9Br2FN4OS and a molecular weight of 472.14 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136739210
Molecular FormulaC15H9Br2FN4OS
Molecular Weight472.14 g/mol
Exact Mass469.88
IUPAC Name4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N\n1c(-c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C15H9Br2FN4OS/c16-10-5-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-1-3-11(18)4-2-8/h1-7,23H,(H,21,24)/b19-7-
InChIKeyDRCOJHGLZFTRKJ-GXHLCREISA-N
XLogP4.86
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.14
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 136739210) is 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(Br)cc1/C=N\n1c(-c2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DRCOJHGLZFTRKJ-GXHLCREISA-N. The full InChI is InChI=1S/C15H9Br2FN4OS/c16-10-5-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-1-3-11(18)4-2-8/h1-7,23H,(H,21,24)/b19-7-.
What are the key properties of 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 472.14 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136739210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).