3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione

C19H18F3N3OS — CID 140521376

IUPAC3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3OS/c1-11(2)12-7-8-16(26)14(9-12)17-23-24-18(27)25(17)10-13-5-3-4-6-15(13)19(20,21)22/h3-9,11,26H,10H2,1-2H3,(H,24,27)
InChIKeyCTZYEFJPXNRYSQ-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.50
Rot. Bonds4

About 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 140521376) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID140521376
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3OS/c1-11(2)12-7-8-16(26)14(9-12)17-23-24-18(27)25(17)10-13-5-3-4-6-15(13)19(20,21)22/h3-9,11,26H,10H2,1-2H3,(H,24,27)
InChIKeyCTZYEFJPXNRYSQ-UHFFFAOYSA-N
XLogP5.50
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.50
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-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 140521376) is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CTZYEFJPXNRYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-11(2)12-7-8-16(26)14(9-12)17-23-24-18(27)25(17)10-13-5-3-4-6-15(13)19(20,21)22/h3-9,11,26H,10H2,1-2H3,(H,24,27).
What are the key properties of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 393.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 140521376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).