1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

C17H17N3O2S — CID 3586644

IUPAC1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3
InChIKeyIYDMCAIHPVAOCX-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.27
Rot. Bonds6

About 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 3586644) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID3586644
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3
InChIKeyIYDMCAIHPVAOCX-UHFFFAOYSA-N
XLogP4.27
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (CID 3586644) is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1.
What is the InChIKey of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is IYDMCAIHPVAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3.
What are the key properties of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 327.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 3586644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).