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

C16H12N4O2S — CID 693028

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N4O2S/c21-13(11-8-17-12-5-2-1-4-10(11)12)9-23-16-18-15(19-20-16)14-6-3-7-22-14/h1-8,17H,9H2,(H,18,19,20)
InChIKeyAGGRXXUFSFJSSA-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.52
Rot. Bonds5

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

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 693028) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID693028
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N4O2S/c21-13(11-8-17-12-5-2-1-4-10(11)12)9-23-16-18-15(19-20-16)14-6-3-7-22-14/h1-8,17H,9H2,(H,18,19,20)
InChIKeyAGGRXXUFSFJSSA-UHFFFAOYSA-N
XLogP3.52
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 693028) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is AGGRXXUFSFJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-13(11-8-17-12-5-2-1-4-10(11)12)9-23-16-18-15(19-20-16)14-6-3-7-22-14/h1-8,17H,9H2,(H,18,19,20).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 324.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 693028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).