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

C17H21FN4OS — CID 40769995

IUPAC1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2F)n1)N1CCCCCCC1
InChIInChI=1S/C17H21FN4OS/c18-14-9-5-4-8-13(14)16-19-17(21-20-16)24-12-15(23)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-12H2,(H,19,20,21)
InChIKeyFSFHISXFEYCPDS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.50
Rot. Bonds4

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

1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40769995) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID40769995
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2F)n1)N1CCCCCCC1
InChIInChI=1S/C17H21FN4OS/c18-14-9-5-4-8-13(14)16-19-17(21-20-16)24-12-15(23)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-12H2,(H,19,20,21)
InChIKeyFSFHISXFEYCPDS-UHFFFAOYSA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
N-cyclopentyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398848
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
N-cyclohexyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7398913
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78539339
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 25487733
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112777277
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-chloro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 55310864

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40769995) is 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2F)n1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FSFHISXFEYCPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-14-9-5-4-8-13(14)16-19-17(21-20-16)24-12-15(23)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-12H2,(H,19,20,21).
What are the key properties of 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40769995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).