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

C21H17N3O3S — CID 2344488

IUPAC1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O3S/c1-26-17-11-9-15(10-12-17)20-22-23-21(24(20)16-6-3-2-4-7-16)28-14-18(25)19-8-5-13-27-19/h2-13H,14H2,1H3
InChIKeyXOCMPSULRVHHTA-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.51
Rot. Bonds7

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

1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2344488) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2344488
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O3S/c1-26-17-11-9-15(10-12-17)20-22-23-21(24(20)16-6-3-2-4-7-16)28-14-18(25)19-8-5-13-27-19/h2-13H,14H2,1H3
InChIKeyXOCMPSULRVHHTA-UHFFFAOYSA-N
XLogP4.51
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2344488) is 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccco3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XOCMPSULRVHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-17-11-9-15(10-12-17)20-22-23-21(24(20)16-6-3-2-4-7-16)28-14-18(25)19-8-5-13-27-19/h2-13H,14H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2344488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).