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

C15H11ClN4O2S — CID 136899008

IUPAC3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N\n2c(-c3cccc(Cl)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H11ClN4O2S/c16-11-3-1-2-9(6-11)14-18-19-15(23)20(14)17-8-10-4-5-12(21)7-13(10)22/h1-8,21-22H,(H,19,23)/b17-8-
InChIKeyITRMZFHWIWIIET-IUXPMGMMSA-N
MW346.80 g/mol
LogP3.55
Rot. Bonds3

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

3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136899008) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136899008
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N\n2c(-c3cccc(Cl)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H11ClN4O2S/c16-11-3-1-2-9(6-11)14-18-19-15(23)20(14)17-8-10-4-5-12(21)7-13(10)22/h1-8,21-22H,(H,19,23)/b17-8-
InChIKeyITRMZFHWIWIIET-IUXPMGMMSA-N
XLogP3.55
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617951
4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 136671534
3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929619
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136899008) is 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N\n2c(-c3cccc(Cl)c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ITRMZFHWIWIIET-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-11-3-1-2-9(6-11)14-18-19-15(23)20(14)17-8-10-4-5-12(21)7-13(10)22/h1-8,21-22H,(H,19,23)/b17-8-.
What are the key properties of 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 346.80 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136899008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).