4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione

C16H12BrClN4OS — CID 2323817

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
SMILESOc1ccc(Br)cc1C=Nn1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C16H12BrClN4OS/c17-13-5-6-15(23)12(7-13)8-19-22-10-20-21(16(22)24)9-11-3-1-2-4-14(11)18/h1-8,10,23H,9H2
InChIKeyMDXLRIGGHDYBTD-UHFFFAOYSA-N
MW423.72 g/mol
LogP4.47
Rot. Bonds4

About 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione

4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione (PubChem CID 2323817) has the molecular formula C16H12BrClN4OS and a molecular weight of 423.72 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
PubChem CID2323817
Molecular FormulaC16H12BrClN4OS
Molecular Weight423.72 g/mol
Exact Mass421.96
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
SMILESOc1ccc(Br)cc1C=Nn1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C16H12BrClN4OS/c17-13-5-6-15(23)12(7-13)8-19-22-10-20-21(16(22)24)9-11-3-1-2-4-14(11)18/h1-8,10,23H,9H2
InChIKeyMDXLRIGGHDYBTD-UHFFFAOYSA-N
XLogP4.47
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323813
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900289
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
CID 6900278
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 135667245
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508
4-bromo-2-[(Z)-carbazol-9-yliminomethyl]phenol
CID 136846388
4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135552080
4-bromo-2-[(2,3-dichlorophenyl)iminomethyl]phenol
CID 710129
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione (CID 2323817) is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione is Oc1ccc(Br)cc1C=Nn1cnn(Cc2ccccc2Cl)c1=S.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is MDXLRIGGHDYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4OS/c17-13-5-6-15(23)12(7-13)8-19-22-10-20-21(16(22)24)9-11-3-1-2-4-14(11)18/h1-8,10,23H,9H2.
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 423.72 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).