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

C18H19N3O2S — CID 650983

IUPAC2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19N3O2S/c1-4-21-17(15-9-10-23-13(15)3)19-20-18(21)24-11-16(22)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3
InChIKeyXYPZGYHFCWNARO-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.15
Rot. Bonds6

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

2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 650983) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID650983
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19N3O2S/c1-4-21-17(15-9-10-23-13(15)3)19-20-18(21)24-11-16(22)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3
InChIKeyXYPZGYHFCWNARO-UHFFFAOYSA-N
XLogP4.15
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.15
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-(4-methylphenyl)ethanone with MolForge

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Related Compounds

2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
4-({[4-(furan-2-ylmethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 4027062
2-[4-Furan-2-ylmethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 1163060
4-benzyl-3-(2-furyl)-5-[(4-methoxybenzyl)thio]-4H-1,2,4-triazole
CID 11188085
CID 121315374
CID 121315374
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930

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-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 650983) is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is XYPZGYHFCWNARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-21-17(15-9-10-23-13(15)3)19-20-18(21)24-11-16(22)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 341.44 g/mol, XLogP of 4.15, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 650983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).