3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C17H25N3OS — CID 3145191

IUPAC3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H25N3OS/c1-12(2)9-10-14(11-13(3)21)16-18-19-17(22)20(16)15-7-5-4-6-8-15/h4-8,12-14,21H,9-11H2,1-3H3,(H,19,22)
InChIKeyUTESJULFGYSALG-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.22
Rot. Bonds7

About 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3145191) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3145191
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H25N3OS/c1-12(2)9-10-14(11-13(3)21)16-18-19-17(22)20(16)15-7-5-4-6-8-15/h4-8,12-14,21H,9-11H2,1-3H3,(H,19,22)
InChIKeyUTESJULFGYSALG-UHFFFAOYSA-N
XLogP4.22
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.22
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-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3145191) is 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)CCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UTESJULFGYSALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-12(2)9-10-14(11-13(3)21)16-18-19-17(22)20(16)15-7-5-4-6-8-15/h4-8,12-14,21H,9-11H2,1-3H3,(H,19,22).
What are the key properties of 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-7-methyloctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3145191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).