3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C12H12F3N3OS — CID 155775139

IUPAC3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOCCCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-4-9(7-8)18-10(5-2-6-19)16-17-11(18)20/h1,3-4,7,19H,2,5-6H2,(H,17,20)
InChIKeyGNEHQZIAQYZOJT-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.87
Rot. Bonds4

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

3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 155775139) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID155775139
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOCCCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-4-9(7-8)18-10(5-2-6-19)16-17-11(18)20/h1,3-4,7,19H,2,5-6H2,(H,17,20)
InChIKeyGNEHQZIAQYZOJT-UHFFFAOYSA-N
XLogP2.87
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.87
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-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 155775139) is 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is OCCCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GNEHQZIAQYZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-4-9(7-8)18-10(5-2-6-19)16-17-11(18)20/h1,3-4,7,19H,2,5-6H2,(H,17,20).
What are the key properties of 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155775139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).