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

C18H18FN3O2S — CID 135923886

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c(O)cc1O
InChIInChI=1S/C18H18FN3O2S/c1-10(2)13-7-14(16(24)8-15(13)23)17-20-21-18(25)22(17)9-11-3-5-12(19)6-4-11/h3-8,10,23-24H,9H2,1-2H3,(H,21,25)
InChIKeyLFKMVZHJNJDHHI-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.33
Rot. Bonds4

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923886) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135923886
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c(O)cc1O
InChIInChI=1S/C18H18FN3O2S/c1-10(2)13-7-14(16(24)8-15(13)23)17-20-21-18(25)22(17)9-11-3-5-12(19)6-4-11/h3-8,10,23-24H,9H2,1-2H3,(H,21,25)
InChIKeyLFKMVZHJNJDHHI-UHFFFAOYSA-N
XLogP4.33
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 135923886) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccc(F)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LFKMVZHJNJDHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-10(2)13-7-14(16(24)8-15(13)23)17-20-21-18(25)22(17)9-11-3-5-12(19)6-4-11/h3-8,10,23-24H,9H2,1-2H3,(H,21,25).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 359.43 g/mol, XLogP of 4.33, 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-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).