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

C15H13N3O2S — CID 2815948

IUPAC1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-11(19)10-21-15-17-16-14(13-8-5-9-20-13)18(15)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyUKUNXKCCEPVTAU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.21
Rot. Bonds5

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

1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 2815948) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID2815948
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-11(19)10-21-15-17-16-14(13-8-5-9-20-13)18(15)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyUKUNXKCCEPVTAU-UHFFFAOYSA-N
XLogP3.21
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 2815948) is 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is UKUNXKCCEPVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-11(19)10-21-15-17-16-14(13-8-5-9-20-13)18(15)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 299.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2815948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).