3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H14ClN3OS — CID 11847100

IUPAC3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(Cc1n[nH]c(=S)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3OS/c17-12-8-6-11(7-9-12)14(21)10-15-18-19-16(22)20(15)13-4-2-1-3-5-13/h1-9,14,21H,10H2,(H,19,22)
InChIKeyBCFGGDJKIUVSEC-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.86
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11847100) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11847100
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(Cc1n[nH]c(=S)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3OS/c17-12-8-6-11(7-9-12)14(21)10-15-18-19-16(22)20(15)13-4-2-1-3-5-13/h1-9,14,21H,10H2,(H,19,22)
InChIKeyBCFGGDJKIUVSEC-UHFFFAOYSA-N
XLogP3.86
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11847100) is 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is OC(Cc1n[nH]c(=S)n1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BCFGGDJKIUVSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-12-8-6-11(7-9-12)14(21)10-15-18-19-16(22)20(15)13-4-2-1-3-5-13/h1-9,14,21H,10H2,(H,19,22).
What are the key properties of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11847100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).