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

C18H15ClFN3O2S — CID 7680261

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1F
InChIInChI=1S/C18H15ClFN3O2S/c1-23-17(11-3-6-13(19)7-4-11)21-22-18(23)26-10-15(24)12-5-8-16(25-2)14(20)9-12/h3-9H,10H2,1-2H3
InChIKeyWALUATZOEUDCJP-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.26
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 7680261) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID7680261
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1F
InChIInChI=1S/C18H15ClFN3O2S/c1-23-17(11-3-6-13(19)7-4-11)21-22-18(23)26-10-15(24)12-5-8-16(25-2)14(20)9-12/h3-9H,10H2,1-2H3
InChIKeyWALUATZOEUDCJP-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(4-Chlorophenyl)-2-[[4-ethyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]ethanone
CID 656336
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone
CID 1419834
ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6217704
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
1-(4-Chloro-phenyl)-2-[4-methyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 648717
N-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1243932
5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2906653
ethyl (E)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 44825354
2-[[4-Benzyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 145978118
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1206698
2-((4-Benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-YL)thio)-1-(4-CL-PH)ethanone
CID 3830208

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (CID 7680261) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1F.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is WALUATZOEUDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-23-17(11-3-6-13(19)7-4-11)21-22-18(23)26-10-15(24)12-5-8-16(25-2)14(20)9-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 391.86 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 7680261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).