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

C22H20N4O2S — CID 2530629

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-16-19(12-13-28-16)21-24-25-22(26(21)14-17-8-4-2-5-9-17)29-15-20(27)23-18-10-6-3-7-11-18/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyGZOUTMPZSHNCDO-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.63
Rot. Bonds7

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

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2530629) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2530629
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-16-19(12-13-28-16)21-24-25-22(26(21)14-17-8-4-2-5-9-17)29-15-20(27)23-18-10-6-3-7-11-18/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyGZOUTMPZSHNCDO-UHFFFAOYSA-N
XLogP4.63
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.63
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-phenylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2530629) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GZOUTMPZSHNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-16-19(12-13-28-16)21-24-25-22(26(21)14-17-8-4-2-5-9-17)29-15-20(27)23-18-10-6-3-7-11-18/h2-13H,14-15H2,1H3,(H,23,27).
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 404.50 g/mol, XLogP of 4.63, 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-phenylacetamide is sourced from PubChem (CID 2530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).