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

C16H14ClN3O2S — CID 17458289

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2ccco2)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3
InChIKeyKJFOLSDEPLKKPU-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.09
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 17458289) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID17458289
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2ccco2)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3
InChIKeyKJFOLSDEPLKKPU-UHFFFAOYSA-N
XLogP4.09
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 17458289) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(-c2ccco2)n1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is KJFOLSDEPLKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 347.83 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 17458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).