4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C19H18N4OS — CID 135630207

IUPAC4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c1O
InChIInChI=1S/C19H18N4OS/c1-3-6-14-8-5-10-16(17(14)24)12-20-23-18(21-22-19(23)25)15-9-4-7-13(2)11-15/h3-5,7-12,24H,1,6H2,2H3,(H,22,25)/b20-12+
InChIKeySPQGFYOTDIUATH-UDWIEESQSA-N
MW350.45 g/mol
LogP4.23
Rot. Bonds5

About 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630207) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630207
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c1O
InChIInChI=1S/C19H18N4OS/c1-3-6-14-8-5-10-16(17(14)24)12-20-23-18(21-22-19(23)25)15-9-4-7-13(2)11-15/h3-5,7-12,24H,1,6H2,2H3,(H,22,25)/b20-12+
InChIKeySPQGFYOTDIUATH-UDWIEESQSA-N
XLogP4.23
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336
3-cyclohexyl-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860805
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135630207) is 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is C=CCc1cccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPQGFYOTDIUATH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-6-14-8-5-10-16(17(14)24)12-20-23-18(21-22-19(23)25)15-9-4-7-13(2)11-15/h3-5,7-12,24H,1,6H2,2H3,(H,22,25)/b20-12+.
What are the key properties of 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 350.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).