2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C22H19FN4O2S — CID 649569

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H19FN4O2S/c1-15-19(11-12-29-15)21-25-26-22(27(21)13-16-5-3-2-4-6-16)30-14-20(28)24-18-9-7-17(23)8-10-18/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyXESDWXGTGBLLFJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.76
Rot. Bonds7

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 649569) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID649569
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H19FN4O2S/c1-15-19(11-12-29-15)21-25-26-22(27(21)13-16-5-3-2-4-6-16)30-14-20(28)24-18-9-7-17(23)8-10-18/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeyXESDWXGTGBLLFJ-UHFFFAOYSA-N
XLogP4.76
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 649569) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XESDWXGTGBLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-15-19(11-12-29-15)21-25-26-22(27(21)13-16-5-3-2-4-6-16)30-14-20(28)24-18-9-7-17(23)8-10-18/h2-12H,13-14H2,1H3,(H,24,28).
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 649569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).