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

C15H11ClN4OS — CID 6859380

IUPAC3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1
InChIInChI=1S/C15H11ClN4OS/c16-12-5-2-4-11(8-12)14-18-19-15(22)20(14)17-9-10-3-1-6-13(21)7-10/h1-9,21H,(H,19,22)/b17-9+
InChIKeyKQYPJLNYIQYBCP-RQZCQDPDSA-N
MW330.80 g/mol
LogP3.85
Rot. Bonds3

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

3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859380) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859380
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1
InChIInChI=1S/C15H11ClN4OS/c16-12-5-2-4-11(8-12)14-18-19-15(22)20(14)17-9-10-3-1-6-13(21)7-10/h1-9,21H,(H,19,22)/b17-9+
InChIKeyKQYPJLNYIQYBCP-RQZCQDPDSA-N
XLogP3.85
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859380) is 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is KQYPJLNYIQYBCP-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-12-5-2-4-11(8-12)14-18-19-15(22)20(14)17-9-10-3-1-6-13(21)7-10/h1-9,21H,(H,19,22)/b17-9+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.80 g/mol, XLogP of 3.85, 3 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)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).