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

C17H17N3O2S — CID 652656

IUPAC2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccoc1C
InChIInChI=1S/C17H17N3O2S/c1-3-20-16(14-9-10-22-12(14)2)18-19-17(20)23-11-15(21)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyDENQBUAIYJJIOM-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.84
Rot. Bonds6

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

2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 652656) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID652656
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccoc1C
InChIInChI=1S/C17H17N3O2S/c1-3-20-16(14-9-10-22-12(14)2)18-19-17(20)23-11-15(21)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyDENQBUAIYJJIOM-UHFFFAOYSA-N
XLogP3.84
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.84
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-phenylethanone with MolForge

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Launch Full Analysis

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
Methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 2623236
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

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-phenylethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 652656) is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is DENQBUAIYJJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-20-16(14-9-10-22-12(14)2)18-19-17(20)23-11-15(21)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 327.41 g/mol, XLogP of 3.84, 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-phenylethanone is sourced from PubChem (CID 652656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).