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

C25H20N4O2S — CID 50813288

IUPAC2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H20N4O2S/c30-23(26-20-12-5-2-6-13-20)17-32-25-28-27-24(29(25)16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)31-22/h1-15H,16-17H2,(H,26,30)
InChIKeyUGPHMRNDZLYXQH-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.47
Rot. Bonds7

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

2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 50813288) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID50813288
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H20N4O2S/c30-23(26-20-12-5-2-6-13-20)17-32-25-28-27-24(29(25)16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)31-22/h1-15H,16-17H2,(H,26,30)
InChIKeyUGPHMRNDZLYXQH-UHFFFAOYSA-N
XLogP5.47
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126358525
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 45009804
ethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3997151
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 18774465
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 17019444
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 4015517
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 17019508
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 18773622
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18774471
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 50813288) is 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is UGPHMRNDZLYXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-23(26-20-12-5-2-6-13-20)17-32-25-28-27-24(29(25)16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)31-22/h1-15H,16-17H2,(H,26,30).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 440.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 50813288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).