1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H19N3O5S — CID 2816991

IUPAC1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccco3)n2C)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5S/c1-21-17(11-8-14(23-2)16(25-4)15(9-11)24-3)19-20-18(21)27-10-12(22)13-6-5-7-26-13/h5-9H,10H2,1-4H3
InChIKeyZJFGVHFDSFWCGT-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.08
Rot. Bonds8

About 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2816991) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2816991
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccco3)n2C)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5S/c1-21-17(11-8-14(23-2)16(25-4)15(9-11)24-3)19-20-18(21)27-10-12(22)13-6-5-7-26-13/h5-9H,10H2,1-4H3
InChIKeyZJFGVHFDSFWCGT-UHFFFAOYSA-N
XLogP3.08
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

Methyl 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 2623236
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-furan-2-yl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 649270
6-(Furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666981
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 127048456
2-(4-Butyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 646139
2-[4-Butyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649065
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(2-methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 652742
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654342
2-[[5-(7-Methoxy-2-benzofuranyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone
CID 1262602
4-Methyl-3-(2-methylfuran-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 2109033
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3214063
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 653201

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2816991) is 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)c3ccco3)n2C)cc(OC)c1OC.
What is the InChIKey of 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZJFGVHFDSFWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-21-17(11-8-14(23-2)16(25-4)15(9-11)24-3)19-20-18(21)27-10-12(22)13-6-5-7-26-13/h5-9H,10H2,1-4H3.
What are the key properties of 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 389.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2816991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).