4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C17H14BrFN4OS — CID 110520945

IUPAC4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C17H14BrFN4OS/c1-24-15-7-4-13(18)9-12(15)10-20-23-16(21-22-17(23)25)8-11-2-5-14(19)6-3-11/h2-7,9-10H,8H2,1H3,(H,22,25)/b20-10-
InChIKeyYOSOUMCSNQWJHL-JMIUGGIZSA-N
MW421.30 g/mol
LogP4.32
Rot. Bonds5

About 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 110520945) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID110520945
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC Name4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C17H14BrFN4OS/c1-24-15-7-4-13(18)9-12(15)10-20-23-16(21-22-17(23)25)8-11-2-5-14(19)6-3-11/h2-7,9-10H,8H2,1H3,(H,22,25)/b20-10-
InChIKeyYOSOUMCSNQWJHL-JMIUGGIZSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521026
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
3-[(4-fluorophenyl)methyl]-4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520940
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520991
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6878088
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 110520945) is 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Br)cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YOSOUMCSNQWJHL-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-24-15-7-4-13(18)9-12(15)10-20-23-16(21-22-17(23)25)8-11-2-5-14(19)6-3-11/h2-7,9-10H,8H2,1H3,(H,22,25)/b20-10-.
What are the key properties of 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 421.30 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).