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

C18H16FN3O3S — CID 7550586

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(OC)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C18H16FN3O3S/c1-24-13-6-3-11(4-7-13)17-20-18(22-21-17)26-10-15(23)12-5-8-16(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyFIJBJBIGUDPDDJ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.60
Rot. Bonds7

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

1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7550586) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7550586
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(OC)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C18H16FN3O3S/c1-24-13-6-3-11(4-7-13)17-20-18(22-21-17)26-10-15(23)12-5-8-16(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyFIJBJBIGUDPDDJ-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

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Related Compounds

1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896527
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-(4-fluorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333109
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42408786
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7550586) is 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nc(SCC(=O)c3ccc(OC)c(F)c3)n[nH]2)cc1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FIJBJBIGUDPDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-24-13-6-3-11(4-7-13)17-20-18(22-21-17)26-10-15(23)12-5-8-16(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7550586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).