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

C15H11BrN4O2S — CID 135812169

IUPAC3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cccc(Br)c3)n[nH]c2=S)c1O
InChIInChI=1S/C15H11BrN4O2S/c16-11-5-1-3-9(7-11)14-18-19-15(23)20(14)17-8-10-4-2-6-12(21)13(10)22/h1-8,21-22H,(H,19,23)/b17-8+
InChIKeyOBXOTOPLIVVYLQ-CAOOACKPSA-N
MW391.25 g/mol
LogP3.66
Rot. Bonds3

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

3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135812169) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135812169
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cccc(Br)c3)n[nH]c2=S)c1O
InChIInChI=1S/C15H11BrN4O2S/c16-11-5-1-3-9(7-11)14-18-19-15(23)20(14)17-8-10-4-2-6-12(21)13(10)22/h1-8,21-22H,(H,19,23)/b17-8+
InChIKeyOBXOTOPLIVVYLQ-CAOOACKPSA-N
XLogP3.66
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Related Compounds

3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729481
2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
CID 141338387
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136689727
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136739210
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162675774

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135812169) is 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1cccc(/C=N/n2c(-c3cccc(Br)c3)n[nH]c2=S)c1O.
What is the InChIKey of 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OBXOTOPLIVVYLQ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c16-11-5-1-3-9(7-11)14-18-19-15(23)20(14)17-8-10-4-2-6-12(21)13(10)22/h1-8,21-22H,(H,19,23)/b17-8+.
What are the key properties of 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 391.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135812169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).