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

C15H11BrN4OS — CID 136877639

IUPAC3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N\n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C15H11BrN4OS/c16-13-4-2-1-3-12(13)14-18-19-15(22)20(14)17-9-10-5-7-11(21)8-6-10/h1-9,21H,(H,19,22)/b17-9-
InChIKeyGSGLJTWBTUFWTN-MFOYZWKCSA-N
MW375.25 g/mol
LogP3.96
Rot. Bonds3

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

3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136877639) has the molecular formula C15H11BrN4OS and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136877639
Molecular FormulaC15H11BrN4OS
Molecular Weight375.25 g/mol
Exact Mass373.98
IUPAC Name3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N\n2c(-c3ccccc3Br)n[nH]c2=S)cc1
InChIInChI=1S/C15H11BrN4OS/c16-13-4-2-1-3-12(13)14-18-19-15(22)20(14)17-9-10-5-7-11(21)8-6-10/h1-9,21H,(H,19,22)/b17-9-
InChIKeyGSGLJTWBTUFWTN-MFOYZWKCSA-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

3-(2-bromophenyl)-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7935884
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5422159

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136877639) is 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N\n2c(-c3ccccc3Br)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GSGLJTWBTUFWTN-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H11BrN4OS/c16-13-4-2-1-3-12(13)14-18-19-15(22)20(14)17-9-10-5-7-11(21)8-6-10/h1-9,21H,(H,19,22)/b17-9-.
What are the key properties of 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-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 3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136877639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).