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

C16H20FN3O2S — CID 647840

IUPAC1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C
InChIInChI=1S/C16H20FN3O2S/c1-11(2)15-18-19-16(20(15)8-9-22-3)23-10-14(21)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyBFZOLLHITAWOTL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.16
Rot. Bonds8

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

1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 647840) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID647840
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C
InChIInChI=1S/C16H20FN3O2S/c1-11(2)15-18-19-16(20(15)8-9-22-3)23-10-14(21)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyBFZOLLHITAWOTL-UHFFFAOYSA-N
XLogP3.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(4-Chloro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649547
1-(4-Chloro-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 649562
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
1-(3,4-Dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
2-{[4-allyl-5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1301041
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7665074
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7664946
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 9025322
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7664483
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-fluoro-phenyl)-ethanone
CID 653283

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 647840) is 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BFZOLLHITAWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-11(2)15-18-19-16(20(15)8-9-22-3)23-10-14(21)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 337.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 647840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).