3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C16H23N3OS — CID 3145190

IUPAC3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-4-8-13(11-12(2)20)15-17-18-16(21)19(15)14-9-6-5-7-10-14/h5-7,9-10,12-13,20H,3-4,8,11H2,1-2H3,(H,18,21)
InChIKeyKLIVYBXUYVJJHP-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.97
Rot. Bonds7

About 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3145190) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3145190
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-4-8-13(11-12(2)20)15-17-18-16(21)19(15)14-9-6-5-7-10-14/h5-7,9-10,12-13,20H,3-4,8,11H2,1-2H3,(H,18,21)
InChIKeyKLIVYBXUYVJJHP-UHFFFAOYSA-N
XLogP3.97
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.97
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-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3145190) is 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CCCCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KLIVYBXUYVJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-4-8-13(11-12(2)20)15-17-18-16(21)19(15)14-9-6-5-7-10-14/h5-7,9-10,12-13,20H,3-4,8,11H2,1-2H3,(H,18,21).
What are the key properties of 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoctan-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3145190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).