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

C20H19N5O2S — CID 30753459

IUPAC3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)no2)cc1
InChIInChI=1S/C20H19N5O2S/c1-14-7-9-16(10-8-14)18-21-17(24-27-18)13-28-20-23-22-19(26)25(20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,22,26)
InChIKeyFSYCGERYGOVBOQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.46
Rot. Bonds7

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

3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 30753459) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID30753459
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)no2)cc1
InChIInChI=1S/C20H19N5O2S/c1-14-7-9-16(10-8-14)18-21-17(24-27-18)13-28-20-23-22-19(26)25(20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,22,26)
InChIKeyFSYCGERYGOVBOQ-UHFFFAOYSA-N
XLogP3.46
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 31830952
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8602362
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55491424
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
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
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
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
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 30753459) is 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)no2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FSYCGERYGOVBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-7-9-16(10-8-14)18-21-17(24-27-18)13-28-20-23-22-19(26)25(20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,22,26).
What are the key properties of 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 393.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 30753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).