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

C26H21N3O3S — CID 2047427

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2Cc2ccco2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-22-12-10-19(11-13-22)25-27-28-26(29(25)16-23-7-4-14-32-23)33-17-24(30)21-9-8-18-5-2-3-6-20(18)15-21/h2-15H,16-17H2,1H3
InChIKeyWNPZUCMCNJPRPH-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.72
Rot. Bonds8

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

2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone (PubChem CID 2047427) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
PubChem CID2047427
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2Cc2ccco2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-22-12-10-19(11-13-22)25-27-28-26(29(25)16-23-7-4-14-32-23)33-17-24(30)21-9-8-18-5-2-3-6-20(18)15-21/h2-15H,16-17H2,1H3
InChIKeyWNPZUCMCNJPRPH-UHFFFAOYSA-N
XLogP5.72
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 662419
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
1-(3,4-dihydroxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402236
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 663000
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3392740
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone (CID 2047427) is 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?
The InChIKey is WNPZUCMCNJPRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-31-22-12-10-19(11-13-22)25-27-28-26(29(25)16-23-7-4-14-32-23)33-17-24(30)21-9-8-18-5-2-3-6-20(18)15-21/h2-15H,16-17H2,1H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone has a molecular weight of 455.54 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 2047427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).