2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone

C16H15N3O3S — CID 715352

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H15N3O3S/c1-10-8-11(5-6-13(10)21-2)12(20)9-23-16-17-15(18-19-16)14-4-3-7-22-14/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyNCEWXQWSCZIXAW-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.36
Rot. Bonds6

About 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 715352) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone
PubChem CID715352
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H15N3O3S/c1-10-8-11(5-6-13(10)21-2)12(20)9-23-16-17-15(18-19-16)14-4-3-7-22-14/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyNCEWXQWSCZIXAW-UHFFFAOYSA-N
XLogP3.36
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone (CID 715352) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone?
The InChIKey is NCEWXQWSCZIXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-8-11(5-6-13(10)21-2)12(20)9-23-16-17-15(18-19-16)14-4-3-7-22-14/h3-8H,9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 329.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 715352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).