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

C15H10Br2N4O2S — CID 135470939

IUPAC4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(Br)c1O
InChIInChI=1S/C15H10Br2N4O2S/c16-10-6-9(11(17)13(23)12(10)22)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+
InChIKeyYGFSSBKDFGKCSU-CNHKJKLMSA-N
MW470.15 g/mol
LogP4.43
Rot. Bonds3

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

4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135470939) has the molecular formula C15H10Br2N4O2S and a molecular weight of 470.15 g/mol. Its IUPAC name is 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135470939
Molecular FormulaC15H10Br2N4O2S
Molecular Weight470.15 g/mol
Exact Mass467.89
IUPAC Name4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(Br)c1O
InChIInChI=1S/C15H10Br2N4O2S/c16-10-6-9(11(17)13(23)12(10)22)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+
InChIKeyYGFSSBKDFGKCSU-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_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135470939) is 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(Br)c1O.
What is the InChIKey of 4-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YGFSSBKDFGKCSU-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10Br2N4O2S/c16-10-6-9(11(17)13(23)12(10)22)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)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,5-dibromo-3,4-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)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135470939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).