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

C18H19N3O4S — CID 7265876

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccco1
InChIInChI=1S/C18H19N3O4S/c1-4-21-17(15-6-5-9-25-15)19-20-18(21)26-11-13(22)12-7-8-14(23-2)16(10-12)24-3/h5-10H,4,11H2,1-3H3
InChIKeyITAJOTVZUKIUPV-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.55
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7265876) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7265876
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccco1
InChIInChI=1S/C18H19N3O4S/c1-4-21-17(15-6-5-9-25-15)19-20-18(21)26-11-13(22)12-7-8-14(23-2)16(10-12)24-3/h5-10H,4,11H2,1-3H3
InChIKeyITAJOTVZUKIUPV-UHFFFAOYSA-N
XLogP3.55
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 27929327
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 3217148
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 9469828
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27929261
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 98299427
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 98299426
dimethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19724230

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7265876) is 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccco1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ITAJOTVZUKIUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-21-17(15-6-5-9-25-15)19-20-18(21)26-11-13(22)12-7-8-14(23-2)16(10-12)24-3/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 373.43 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7265876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).