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

C22H19N3O2S — CID 3586645

IUPAC1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(14-13-17-8-3-1-4-9-17)25-22(28-16-18-10-5-2-6-11-18)23-21(24-25)19-12-7-15-27-19/h1-12,15H,13-14,16H2
InChIKeyBNTDGTHOLYYLEQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.10
Rot. Bonds7

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

1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (PubChem CID 3586645) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
PubChem CID3586645
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(14-13-17-8-3-1-4-9-17)25-22(28-16-18-10-5-2-6-11-18)23-21(24-25)19-12-7-15-27-19/h1-12,15H,13-14,16H2
InChIKeyBNTDGTHOLYYLEQ-UHFFFAOYSA-N
XLogP5.10
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.10
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]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (CID 3586645) is 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1.
What is the InChIKey of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is BNTDGTHOLYYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-20(14-13-17-8-3-1-4-9-17)25-22(28-16-18-10-5-2-6-11-18)23-21(24-25)19-12-7-15-27-19/h1-12,15H,13-14,16H2.
What are the key properties of 1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
1-[5-benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 389.48 g/mol, XLogP of 5.10, 7 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]-3-phenylpropan-1-one is sourced from PubChem (CID 3586645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).