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

C17H19F2N3OS — CID 39023000

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3OS/c18-12-6-7-14(19)13(9-12)15(23)10-24-17-20-16(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,21,22)
InChIKeyGHZYIKVFFUHHHP-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.18
Rot. Bonds7

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

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (PubChem CID 39023000) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
PubChem CID39023000
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3OS/c18-12-6-7-14(19)13(9-12)15(23)10-24-17-20-16(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,21,22)
InChIKeyGHZYIKVFFUHHHP-UHFFFAOYSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 24651919
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42411309
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 16604619
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42941612
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 42410807
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 60645510
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 36830061
N-(3-chloro-4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604616
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (CID 39023000) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone is O=C(CSc1n[nH]c(CCC2CCCC2)n1)c1cc(F)ccc1F.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The InChIKey is GHZYIKVFFUHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c18-12-6-7-14(19)13(9-12)15(23)10-24-17-20-16(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,21,22).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone has a molecular weight of 351.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 39023000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).