2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

C16H14N4O2S — CID 2813956

IUPAC2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(17-12-7-3-1-4-8-12)11-23-16-19-18-15(22)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)(H,18,22)
InChIKeyBERZCESOJKZIPN-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.29
Rot. Bonds5

About 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2813956) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID2813956
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(17-12-7-3-1-4-8-12)11-23-16-19-18-15(22)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)(H,18,22)
InChIKeyBERZCESOJKZIPN-UHFFFAOYSA-N
XLogP2.29
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 2813956) is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is BERZCESOJKZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(17-12-7-3-1-4-8-12)11-23-16-19-18-15(22)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)(H,18,22).
What are the key properties of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 326.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).