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

C19H18F3N3O2S — CID 135923879

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c(O)cc1O
InChIInChI=1S/C19H18F3N3O2S/c1-10(2)12-7-13(16(27)8-15(12)26)17-23-24-18(28)25(17)9-11-5-3-4-6-14(11)19(20,21)22/h3-8,10,26-27H,9H2,1-2H3,(H,24,28)
InChIKeyJWPLPLQOBJMBNE-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.21
Rot. Bonds4

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923879) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135923879
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c(O)cc1O
InChIInChI=1S/C19H18F3N3O2S/c1-10(2)12-7-13(16(27)8-15(12)26)17-23-24-18(28)25(17)9-11-5-3-4-6-14(11)19(20,21)22/h3-8,10,26-27H,9H2,1-2H3,(H,24,28)
InChIKeyJWPLPLQOBJMBNE-UHFFFAOYSA-N
XLogP5.21
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
CID 135665926
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 162643945
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162656369
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562935
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425186
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(2-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425192
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 135665914
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 135665922
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162665766
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-5-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 172444952

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 135923879) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2C(F)(F)F)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JWPLPLQOBJMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-10(2)12-7-13(16(27)8-15(12)26)17-23-24-18(28)25(17)9-11-5-3-4-6-14(11)19(20,21)22/h3-8,10,26-27H,9H2,1-2H3,(H,24,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 409.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).