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

C14H10FN3O2S — CID 715345

IUPAC1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeyJOGNISFNWGQIPK-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.18
Rot. Bonds5

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

1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 715345) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID715345
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(F)cc1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeyJOGNISFNWGQIPK-UHFFFAOYSA-N
XLogP3.18
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 715345) is 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JOGNISFNWGQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18).
What are the key properties of 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 303.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 715345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).