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

C14H11N3O2S — CID 735680

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-11(10-5-2-1-3-6-10)9-20-14-15-13(16-17-14)12-7-4-8-19-12/h1-8H,9H2,(H,15,16,17)
InChIKeyYBIGUWDSTPHNLN-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.04
Rot. Bonds5

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

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 735680) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID735680
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-11(10-5-2-1-3-6-10)9-20-14-15-13(16-17-14)12-7-4-8-19-12/h1-8H,9H2,(H,15,16,17)
InChIKeyYBIGUWDSTPHNLN-UHFFFAOYSA-N
XLogP3.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-phenylethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 735680) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YBIGUWDSTPHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-11(10-5-2-1-3-6-10)9-20-14-15-13(16-17-14)12-7-4-8-19-12/h1-8H,9H2,(H,15,16,17).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 285.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 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-phenylethanone is sourced from PubChem (CID 735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).