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

C16H15N3O2S — CID 976504

IUPAC1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-2-14(20)19-16(22-11-12-7-4-3-5-8-12)17-15(18-19)13-9-6-10-21-13/h3-10H,2,11H2,1H3
InChIKeyLIALMAGRHCVZFS-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.88
Rot. Bonds5

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

1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 976504) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID976504
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-2-14(20)19-16(22-11-12-7-4-3-5-8-12)17-15(18-19)13-9-6-10-21-13/h3-10H,2,11H2,1H3
InChIKeyLIALMAGRHCVZFS-UHFFFAOYSA-N
XLogP3.88
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.88
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]propan-1-one?
The IUPAC name of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one (CID 976504) is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1.
What is the InChIKey of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is LIALMAGRHCVZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-14(20)19-16(22-11-12-7-4-3-5-8-12)17-15(18-19)13-9-6-10-21-13/h3-10H,2,11H2,1H3.
What are the key properties of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 313.38 g/mol, XLogP of 3.88, 5 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]propan-1-one is sourced from PubChem (CID 976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).