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

C15H10Br2N4O2S — CID 135536561

IUPAC4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br
InChIInChI=1S/C15H10Br2N4O2S/c16-10-6-9(12(22)11(17)13(10)23)7-18-21-14(19-20-15(21)24)8-4-2-1-3-5-8/h1-7,22-23H,(H,20,24)/b18-7+
InChIKeyRUMPQGYSGMSMKV-CNHKJKLMSA-N
MW470.15 g/mol
LogP4.43
Rot. Bonds3

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

4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135536561) has the molecular formula C15H10Br2N4O2S and a molecular weight of 470.15 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135536561
Molecular FormulaC15H10Br2N4O2S
Molecular Weight470.15 g/mol
Exact Mass467.89
IUPAC Name4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br
InChIInChI=1S/C15H10Br2N4O2S/c16-10-6-9(12(22)11(17)13(10)23)7-18-21-14(19-20-15(21)24)8-4-2-1-3-5-8/h1-7,22-23H,(H,20,24)/b18-7+
InChIKeyRUMPQGYSGMSMKV-CNHKJKLMSA-N
XLogP4.43
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.15
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135444051
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-5-methyl-benzene-1,3-diol
CID 135536433
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
2,4,6-Tribromo-3-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 9590902
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-3-methoxy-phenol
CID 135446594
4-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-1,3-benzenediol
CID 135470797
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536565
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557577
2,4-Dibromo-6-(((3-(3-CL-PH)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135613225

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135536561) is 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RUMPQGYSGMSMKV-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10Br2N4O2S/c16-10-6-9(12(22)11(17)13(10)23)7-18-21-14(19-20-15(21)24)8-4-2-1-3-5-8/h1-7,22-23H,(H,20,24)/b18-7+.
What are the key properties of 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 470.15 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135536561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).