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

C18H16FN3O3S — CID 7398595

IUPAC1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(OC)c1
InChIInChI=1S/C18H16FN3O3S/c1-24-11-7-8-13(16(9-11)25-2)15(23)10-26-18-20-17(21-22-18)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyQFSIKEXCWJAPFQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.60
Rot. Bonds7

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

1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7398595) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7398595
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(OC)c1
InChIInChI=1S/C18H16FN3O3S/c1-24-11-7-8-13(16(9-11)25-2)15(23)10-26-18-20-17(21-22-18)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyQFSIKEXCWJAPFQ-UHFFFAOYSA-N
XLogP3.60
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7398595) is 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QFSIKEXCWJAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-24-11-7-8-13(16(9-11)25-2)15(23)10-26-18-20-17(21-22-18)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 373.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7398595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).