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

C17H12ClF2N3O2S — CID 7982261

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C17H12ClF2N3O2S/c1-25-15-5-2-9(18)6-12(15)16-21-17(23-22-16)26-8-14(24)11-7-10(19)3-4-13(11)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyWDYDUEWTTLEDJU-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.39
Rot. Bonds6

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (PubChem CID 7982261) has the molecular formula C17H12ClF2N3O2S and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
PubChem CID7982261
Molecular FormulaC17H12ClF2N3O2S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C17H12ClF2N3O2S/c1-25-15-5-2-9(18)6-12(15)16-21-17(23-22-16)26-8-14(24)11-7-10(19)3-4-13(11)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyWDYDUEWTTLEDJU-UHFFFAOYSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
1-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
1-(4-Chlorophenyl)-2-{[5-(4-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991478
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 15991305
1-(4-Fluorophenyl)-2-({5-[2-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-YL}sulfanyl)ethan-1-one
CID 15991476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085711
4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 834174
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 2086137
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896458
1-(3-methoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 32330836
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2267244

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (CID 7982261) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The InChIKey is WDYDUEWTTLEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2S/c1-25-15-5-2-9(18)6-12(15)16-21-17(23-22-16)26-8-14(24)11-7-10(19)3-4-13(11)20/h2-7H,8H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone has a molecular weight of 395.82 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 7982261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).