2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone

C20H21N3O4S — CID 650156

IUPAC2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)c1
InChIInChI=1S/C20H21N3O4S/c1-25-15-6-2-5-14(11-15)17(24)13-28-20-22-21-19(18-8-4-10-27-18)23(20)12-16-7-3-9-26-16/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3
InChIKeyYPLCYYCRJXMWFG-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.70
Rot. Bonds8

About 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone

2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (PubChem CID 650156) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
PubChem CID650156
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)c1
InChIInChI=1S/C20H21N3O4S/c1-25-15-6-2-5-14(11-15)17(24)13-28-20-22-21-19(18-8-4-10-27-18)23(20)12-16-7-3-9-26-16/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3
InChIKeyYPLCYYCRJXMWFG-UHFFFAOYSA-N
XLogP3.70
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

CID 11305766
CID 11305766
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
3-(furan-2-yl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 938394
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
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
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1071851
6-(2,5-dimethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662809
6-(3-Ethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662842

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (CID 650156) is 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)c1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The InChIKey is YPLCYYCRJXMWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-15-6-2-5-14(11-15)17(24)13-28-20-22-21-19(18-8-4-10-27-18)23(20)12-16-7-3-9-26-16/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 399.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 650156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).