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

C18H18N4O2S — CID 2814340

IUPAC2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)n[nH]c1=O
InChIInChI=1S/C18H18N4O2S/c1-13(14-8-4-2-5-9-14)22-17(24)20-21-18(22)25-12-16(23)19-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,19,23)(H,20,24)
InChIKeyLSVRZEWNVPZONL-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.91
Rot. Bonds6

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

2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2814340) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2814340
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)n[nH]c1=O
InChIInChI=1S/C18H18N4O2S/c1-13(14-8-4-2-5-9-14)22-17(24)20-21-18(22)25-12-16(23)19-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,19,23)(H,20,24)
InChIKeyLSVRZEWNVPZONL-UHFFFAOYSA-N
XLogP2.91
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.91
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-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2814340) is 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)n[nH]c1=O.
What is the InChIKey of 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is LSVRZEWNVPZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13(14-8-4-2-5-9-14)22-17(24)20-21-18(22)25-12-16(23)19-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 354.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2814340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).