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

C21H16FN3O2S2 — CID 16536789

IUPAC1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H16FN3O2S2/c1-27-18-6-3-2-5-16(18)25-20(19-7-4-12-28-19)23-24-21(25)29-13-17(26)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3
InChIKeyQXJJUTGXSMZKNO-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.12
Rot. Bonds7

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

1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16536789) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16536789
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H16FN3O2S2/c1-27-18-6-3-2-5-16(18)25-20(19-7-4-12-28-19)23-24-21(25)29-13-17(26)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3
InChIKeyQXJJUTGXSMZKNO-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

N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536722
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536839
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666015
N-(cyclohexylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536814
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56520238
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780430
N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7857526

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16536789) is 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QXJJUTGXSMZKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-27-18-6-3-2-5-16(18)25-20(19-7-4-12-28-19)23-24-21(25)29-13-17(26)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-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-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).