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

C18H16FN3OS — CID 8676325

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-2-22-17(13-7-4-3-5-8-13)20-21-18(22)24-12-16(23)14-9-6-10-15(19)11-14/h3-11H,2,12H2,1H3
InChIKeyLWTPAGLTKXSPOJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.08
Rot. Bonds6

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone (PubChem CID 8676325) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone
PubChem CID8676325
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-2-22-17(13-7-4-3-5-8-13)20-21-18(22)24-12-16(23)14-9-6-10-15(19)11-14/h3-11H,2,12H2,1H3
InChIKeyLWTPAGLTKXSPOJ-UHFFFAOYSA-N
XLogP4.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 121304408
CID 121304408
CID 121304426
CID 121304426
CID 121304441
CID 121304441
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(9H-fluoren-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1339742
CID 121304428
CID 121304428
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone (CID 8676325) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone is CCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone?
The InChIKey is LWTPAGLTKXSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-2-22-17(13-7-4-3-5-8-13)20-21-18(22)24-12-16(23)14-9-6-10-15(19)11-14/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone has a molecular weight of 341.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 8676325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).