2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone

C20H20FN3O4S — CID 16542319

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc(OC)c1OC
InChIInChI=1S/C20H20FN3O4S/c1-24-19(12-5-7-14(21)8-6-12)22-23-20(24)29-11-15(25)13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10H,11H2,1-4H3
InChIKeyIFMZKZMVGHWXQW-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.62
Rot. Bonds8

About 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 16542319) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID16542319
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc(OC)c1OC
InChIInChI=1S/C20H20FN3O4S/c1-24-19(12-5-7-14(21)8-6-12)22-23-20(24)29-11-15(25)13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10H,11H2,1-4H3
InChIKeyIFMZKZMVGHWXQW-UHFFFAOYSA-N
XLogP3.62
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134136410
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 7341775
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone (CID 16542319) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc(OC)c1OC.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is IFMZKZMVGHWXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-24-19(12-5-7-14(21)8-6-12)22-23-20(24)29-11-15(25)13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10H,11H2,1-4H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 417.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 16542319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).