4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C20H18N4O2S — CID 31830952

IUPAC4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2coc(-c3ccccc3)n2)n1CCc1ccccc1
InChIInChI=1S/C20H18N4O2S/c25-19-22-23-20(24(19)12-11-15-7-3-1-4-8-15)27-14-17-13-26-18(21-17)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,25)
InChIKeyQYJRRUBESVKDDH-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.76
Rot. Bonds7

About 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 31830952) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID31830952
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2coc(-c3ccccc3)n2)n1CCc1ccccc1
InChIInChI=1S/C20H18N4O2S/c25-19-22-23-20(24(19)12-11-15-7-3-1-4-8-15)27-14-17-13-26-18(21-17)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,25)
InChIKeyQYJRRUBESVKDDH-UHFFFAOYSA-N
XLogP3.76
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 30753459
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 42000315
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 27724175
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55491424
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 31830952) is 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2coc(-c3ccccc3)n2)n1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QYJRRUBESVKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-19-22-23-20(24(19)12-11-15-7-3-1-4-8-15)27-14-17-13-26-18(21-17)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,25).
What are the key properties of 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 378.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 31830952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).