2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

C23H20N4O2S — CID 44521958

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N4O2S/c28-21(24-20-14-8-7-13-19(20)18-11-5-2-6-12-18)16-30-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29)
InChIKeyNQYWOEPMZWEATJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.02
Rot. Bonds7

About 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 44521958) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID44521958
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N4O2S/c28-21(24-20-14-8-7-13-19(20)18-11-5-2-6-12-18)16-30-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29)
InChIKeyNQYWOEPMZWEATJ-UHFFFAOYSA-N
XLogP4.02
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (CID 44521958) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is NQYWOEPMZWEATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-21(24-20-14-8-7-13-19(20)18-11-5-2-6-12-18)16-30-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 416.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 44521958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).