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

C23H25N5O2S — CID 2814348

IUPAC3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1ccccc1)n1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)n[nH]c1=O
InChIInChI=1S/C23H25N5O2S/c1-15(16-8-6-5-7-9-16)28-21(29)25-26-22(28)31-14-19-24-20(27-30-19)17-10-12-18(13-11-17)23(2,3)4/h5-13,15H,14H2,1-4H3,(H,25,29)
InChIKeyLCCRGVDVDLCDMC-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.82
Rot. Bonds6

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

3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 2814348) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID2814348
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1ccccc1)n1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)n[nH]c1=O
InChIInChI=1S/C23H25N5O2S/c1-15(16-8-6-5-7-9-16)28-21(29)25-26-22(28)31-14-19-24-20(27-30-19)17-10-12-18(13-11-17)23(2,3)4/h5-13,15H,14H2,1-4H3,(H,25,29)
InChIKeyLCCRGVDVDLCDMC-UHFFFAOYSA-N
XLogP4.82
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 17443793
2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one
CID 95916698
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91623481
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8935122
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one (CID 2814348) is 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one is CC(c1ccccc1)n1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)n[nH]c1=O.
What is the InChIKey of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LCCRGVDVDLCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15(16-8-6-5-7-9-16)28-21(29)25-26-22(28)31-14-19-24-20(27-30-19)17-10-12-18(13-11-17)23(2,3)4/h5-13,15H,14H2,1-4H3,(H,25,29).
What are the key properties of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 435.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).