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

C18H16FN3O3S — CID 25353278

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1
InChIInChI=1S/C18H16FN3O3S/c1-11-3-5-13(25-11)6-8-17-20-18(22-21-17)26-10-15(23)14-9-12(19)4-7-16(14)24-2/h3-9H,10H2,1-2H3,(H,20,21,22)/b8-6+
InChIKeyPWWMLNDDICPHDE-SOFGYWHQSA-N
MW373.41 g/mol
LogP4.00
Rot. Bonds7

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

1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 25353278) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID25353278
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1
InChIInChI=1S/C18H16FN3O3S/c1-11-3-5-13(25-11)6-8-17-20-18(22-21-17)26-10-15(23)14-9-12(19)4-7-16(14)24-2/h3-9H,10H2,1-2H3,(H,20,21,22)/b8-6+
InChIKeyPWWMLNDDICPHDE-SOFGYWHQSA-N
XLogP4.00
TPSA81.01 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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 25353278) is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(F)cc1C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PWWMLNDDICPHDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-11-3-5-13(25-11)6-8-17-20-18(22-21-17)26-10-15(23)14-9-12(19)4-7-16(14)24-2/h3-9H,10H2,1-2H3,(H,20,21,22)/b8-6+.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 373.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 25353278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).