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

C21H16FN3O2S2 — CID 10365085

IUPAC1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccsc2)cc1
InChIInChI=1S/C21H16FN3O2S2/c1-27-18-8-6-17(7-9-18)25-20(15-10-11-28-12-15)23-24-21(25)29-13-19(26)14-2-4-16(22)5-3-14/h2-12H,13H2,1H3
InChIKeyMFAWXCLYKGVGCZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.12
Rot. Bonds7

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

1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 10365085) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID10365085
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccsc2)cc1
InChIInChI=1S/C21H16FN3O2S2/c1-27-18-8-6-17(7-9-18)25-20(15-10-11-28-12-15)23-24-21(25)29-13-19(26)14-2-4-16(22)5-3-14/h2-12H,13H2,1H3
InChIKeyMFAWXCLYKGVGCZ-UHFFFAOYSA-N
XLogP5.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134136410
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2130725
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 5238166
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 10365085) is 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccsc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MFAWXCLYKGVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-27-18-8-6-17(7-9-18)25-20(15-10-11-28-12-15)23-24-21(25)29-13-19(26)14-2-4-16(22)5-3-14/h2-12H,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 10365085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).