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

C18H15ClN4OS — CID 135616125

IUPAC3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1O
InChIInChI=1S/C18H15ClN4OS/c1-2-5-12-6-3-8-14(16(12)24)11-20-23-17(21-22-18(23)25)13-7-4-9-15(19)10-13/h2-4,6-11,24H,1,5H2,(H,22,25)/b20-11+
InChIKeyCRZSRKREOHZDBX-RGVLZGJSSA-N
MW370.87 g/mol
LogP4.58
Rot. Bonds5

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

3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135616125) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135616125
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1O
InChIInChI=1S/C18H15ClN4OS/c1-2-5-12-6-3-8-14(16(12)24)11-20-23-17(21-22-18(23)25)13-7-4-9-15(19)10-13/h2-4,6-11,24H,1,5H2,(H,22,25)/b20-11+
InChIKeyCRZSRKREOHZDBX-RGVLZGJSSA-N
XLogP4.58
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.58
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

4-(((3-(3-CL-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135704706
2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 135401243
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
5-(4-chlorophenyl)-4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135630338
3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162651103
5-(3-Chlorophenyl)-4-((2-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859371
3-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6859380
3-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6865356
3-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6869697
5-(3-Chlorophenyl)-4-{[(E,2E)-3-(2-methoxyphenyl)-2-propenylidene]amino}-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6880432
4-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603280

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135616125) is 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is C=CCc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1O.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CRZSRKREOHZDBX-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-2-5-12-6-3-8-14(16(12)24)11-20-23-17(21-22-18(23)25)13-7-4-9-15(19)10-13/h2-4,6-11,24H,1,5H2,(H,22,25)/b20-11+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 370.87 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).