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

C17H16FN3O2S — CID 8676465

IUPAC2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16FN3O2S/c1-3-21-16(14-7-8-23-11(14)2)19-20-17(21)24-10-15(22)12-5-4-6-13(18)9-12/h4-9H,3,10H2,1-2H3
InChIKeyXYHLQTKKMDCLNI-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.98
Rot. Bonds6

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

2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone (PubChem CID 8676465) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
PubChem CID8676465
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16FN3O2S/c1-3-21-16(14-7-8-23-11(14)2)19-20-17(21)24-10-15(22)12-5-4-6-13(18)9-12/h4-9H,3,10H2,1-2H3
InChIKeyXYHLQTKKMDCLNI-UHFFFAOYSA-N
XLogP3.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214064
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7651843
N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7651640
1-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7651709
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7651875
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214068
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7651520
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
N-(3-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213793
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249181
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone (CID 8676465) is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone is CCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The InChIKey is XYHLQTKKMDCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-3-21-16(14-7-8-23-11(14)2)19-20-17(21)24-10-15(22)12-5-4-6-13(18)9-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone has a molecular weight of 345.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 8676465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).