4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C15H11BrN4OS — CID 135536560

IUPAC4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H11BrN4OS/c16-12-8-10(6-7-13(12)21)9-17-20-14(18-19-15(20)22)11-4-2-1-3-5-11/h1-9,21H,(H,19,22)/b17-9+
InChIKeyJZYAENXXOMFXTL-RQZCQDPDSA-N
MW375.25 g/mol
LogP3.96
Rot. Bonds3

About 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135536560) has the molecular formula C15H11BrN4OS and a molecular weight of 375.25 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135536560
Molecular FormulaC15H11BrN4OS
Molecular Weight375.25 g/mol
Exact Mass373.98
IUPAC Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H11BrN4OS/c16-12-8-10(6-7-13(12)21)9-17-20-14(18-19-15(20)22)11-4-2-1-3-5-11/h1-9,21H,(H,19,22)/b17-9+
InChIKeyJZYAENXXOMFXTL-RQZCQDPDSA-N
XLogP3.96
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845
4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1413548
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877639
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136713977
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135536560) is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JZYAENXXOMFXTL-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11BrN4OS/c16-12-8-10(6-7-13(12)21)9-17-20-14(18-19-15(20)22)11-4-2-1-3-5-11/h1-9,21H,(H,19,22)/b17-9+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 375.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135536560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).