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

C19H18N4OS — CID 1306882

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)c1O
InChIInChI=1S/C19H18N4OS/c1-3-7-14-9-6-10-15(17(14)24)12-20-23-18(21-22-19(23)25)16-11-5-4-8-13(16)2/h3-6,8-12,24H,1,7H2,2H3,(H,22,25)
InChIKeyGVUOLJVWPLYKCI-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.23
Rot. Bonds5

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

4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1306882) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1306882
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)c1O
InChIInChI=1S/C19H18N4OS/c1-3-7-14-9-6-10-15(17(14)24)12-20-23-18(21-22-19(23)25)16-11-5-4-8-13(16)2/h3-6,8-12,24H,1,7H2,2H3,(H,22,25)
InChIKeyGVUOLJVWPLYKCI-UHFFFAOYSA-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

3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086
3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4512887
4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136717943
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
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
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5423287
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4856529
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 886889

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 1306882) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is C=CCc1cccc(C=Nn2c(-c3ccccc3C)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GVUOLJVWPLYKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-7-14-9-6-10-15(17(14)24)12-20-23-18(21-22-19(23)25)16-11-5-4-8-13(16)2/h3-6,8-12,24H,1,7H2,2H3,(H,22,25).
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-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-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1306882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).