2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone

C24H19F2N3O2S — CID 24618559

IUPAC2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-31-22-12-11-19(26)13-20(22)21(30)15-32-24-28-27-23(17-7-9-18(25)10-8-17)29(24)14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
InChIKeyBAJUIDYTFJRSNW-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.26
Rot. Bonds8

About 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 24618559) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID24618559
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-31-22-12-11-19(26)13-20(22)21(30)15-32-24-28-27-23(17-7-9-18(25)10-8-17)29(24)14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
InChIKeyBAJUIDYTFJRSNW-UHFFFAOYSA-N
XLogP5.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 17139414
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 40622770
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690728
1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138947
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43426355
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 1163427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 24618559) is 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is BAJUIDYTFJRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-31-22-12-11-19(26)13-20(22)21(30)15-32-24-28-27-23(17-7-9-18(25)10-8-17)29(24)14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 451.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 24618559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).