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

C15H10Cl2N4O2S — CID 162651103

IUPAC3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cc(Cl)cc(Cl)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H10Cl2N4O2S/c16-10-3-9(4-11(17)5-10)14-19-20-15(24)21(14)18-7-8-1-2-12(22)6-13(8)23/h1-7,22-23H,(H,20,24)/b18-7+
InChIKeyAWWCLENWZFOBSC-CNHKJKLMSA-N
MW381.24 g/mol
LogP4.21
Rot. Bonds3

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

3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 162651103) has the molecular formula C15H10Cl2N4O2S and a molecular weight of 381.24 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID162651103
Molecular FormulaC15H10Cl2N4O2S
Molecular Weight381.24 g/mol
Exact Mass379.99
IUPAC Name3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cc(Cl)cc(Cl)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C15H10Cl2N4O2S/c16-10-3-9(4-11(17)5-10)14-19-20-15(24)21(14)18-7-8-1-2-12(22)6-13(8)23/h1-7,22-23H,(H,20,24)/b18-7+
InChIKeyAWWCLENWZFOBSC-CNHKJKLMSA-N
XLogP4.21
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.21
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

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
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
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 135401241
4-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-1,3-benzenediol
CID 135470797
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557577
5-(4-chlorophenyl)-4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135630338
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 162643945
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162646780
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162656369
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 162657625

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 162651103) is 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3cc(Cl)cc(Cl)c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AWWCLENWZFOBSC-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2S/c16-10-3-9(4-11(17)5-10)14-19-20-15(24)21(14)18-7-8-1-2-12(22)6-13(8)23/h1-7,22-23H,(H,20,24)/b18-7+.
What are the key properties of 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.24 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).