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

C18H22FN3O2S — CID 39023513

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C18H22FN3O2S/c1-24-16-8-7-13(19)10-14(16)15(23)11-25-18-20-17(21-22-18)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,20,21,22)
InChIKeyZZPNDCZSZOTWRY-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.05
Rot. Bonds8

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

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 39023513) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID39023513
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C18H22FN3O2S/c1-24-16-8-7-13(19)10-14(16)15(23)11-25-18-20-17(21-22-18)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,20,21,22)
InChIKeyZZPNDCZSZOTWRY-UHFFFAOYSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 39023513) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1C(=O)CSc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is ZZPNDCZSZOTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-24-16-8-7-13(19)10-14(16)15(23)11-25-18-20-17(21-22-18)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9,11H2,1H3,(H,20,21,22).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 39023513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).