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

C15H12N4O3S — CID 162677336

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccc3O)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H12N4O3S/c20-10-6-5-9(13(22)7-10)8-16-19-14(17-18-15(19)23)11-3-1-2-4-12(11)21/h1-8,20-22H,(H,18,23)/b16-8+
InChIKeyBXCFEOGOTUYPHE-LZYBPNLTSA-N
MW328.35 g/mol
LogP2.61
Rot. Bonds3

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

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162677336) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162677336
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccccc3O)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H12N4O3S/c20-10-6-5-9(13(22)7-10)8-16-19-14(17-18-15(19)23)11-3-1-2-4-12(11)21/h1-8,20-22H,(H,18,23)/b16-8+
InChIKeyBXCFEOGOTUYPHE-LZYBPNLTSA-N
XLogP2.61
TPSA106.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135630284
4-(((3-(3-CL-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135704706
[(E)-{[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783342
[(E)-{[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783343
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-benzene-1,3-diol
CID 135536561
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
4-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135501988
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
6-(4-Amino-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 4091564

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 162677336) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccccc3O)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BXCFEOGOTUYPHE-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-10-6-5-9(13(22)7-10)8-16-19-14(17-18-15(19)23)11-3-1-2-4-12(11)21/h1-8,20-22H,(H,18,23)/b16-8+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162677336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).