5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione

C9H7Br2N5OS — CID 136688463

IUPAC5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1c(Br)cc(Br)cc1/C=N\Nc1nc(=S)[nH][nH]1
InChIInChI=1S/C9H7Br2N5OS/c10-5-1-4(7(17)6(11)2-5)3-12-14-8-13-9(18)16-15-8/h1-3,17H,(H3,13,14,15,16,18)/b12-3-
InChIKeyXVKMTTHIYITUPJ-BASWHVEKSA-N
MW393.06 g/mol
LogP3.14
Rot. Bonds3

About 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 136688463) has the molecular formula C9H7Br2N5OS and a molecular weight of 393.06 g/mol. Its IUPAC name is 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID136688463
Molecular FormulaC9H7Br2N5OS
Molecular Weight393.06 g/mol
Exact Mass390.87
IUPAC Name5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1c(Br)cc(Br)cc1/C=N\Nc1nc(=S)[nH][nH]1
InChIInChI=1S/C9H7Br2N5OS/c10-5-1-4(7(17)6(11)2-5)3-12-14-8-13-9(18)16-15-8/h1-3,17H,(H3,13,14,15,16,18)/b12-3-
InChIKeyXVKMTTHIYITUPJ-BASWHVEKSA-N
XLogP3.14
TPSA89.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.06
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 135608028
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135685050
2,4-dibromo-6-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3092723
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
2,4-dibromo-6-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135717168
2,4-dibromo-6-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]phenol
CID 136704721
2-[(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol
CID 135446667
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
2,4-dibromo-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 3093103
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789144
5,7-dichloro-2-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]quinolin-8-ol
CID 4566140
2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 135515693

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 136688463) is 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione is Oc1c(Br)cc(Br)cc1/C=N\Nc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XVKMTTHIYITUPJ-BASWHVEKSA-N. The full InChI is InChI=1S/C9H7Br2N5OS/c10-5-1-4(7(17)6(11)2-5)3-12-14-8-13-9(18)16-15-8/h1-3,17H,(H3,13,14,15,16,18)/b12-3-.
What are the key properties of 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 393.06 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 136688463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).