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

C18H18FN3OS — CID 140521405

IUPAC4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN3OS/c1-11(2)13-5-8-16(23)15(9-13)17-20-21-18(24)22(17)10-12-3-6-14(19)7-4-12/h3-9,11,23H,10H2,1-2H3,(H,21,24)
InChIKeyQLXOINPYOMOODD-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.62
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 140521405) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID140521405
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN3OS/c1-11(2)13-5-8-16(23)15(9-13)17-20-21-18(24)22(17)10-12-3-6-14(19)7-4-12/h3-9,11,23H,10H2,1-2H3,(H,21,24)
InChIKeyQLXOINPYOMOODD-UHFFFAOYSA-N
XLogP4.62
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-(4-Benzyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,5-dien-1-one
CID 801877
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135511921
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1510515
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135665923
4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
CID 135665926

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 140521405) is 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QLXOINPYOMOODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-11(2)13-5-8-16(23)15(9-13)17-20-21-18(24)22(17)10-12-3-6-14(19)7-4-12/h3-9,11,23H,10H2,1-2H3,(H,21,24).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 140521405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).