3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C26H24N4OS2 — CID 18553880

IUPAC3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N4OS2/c1-19(21-12-6-3-7-13-21)32-25-28-27-24(29(25)17-16-20-10-4-2-5-11-20)18-30-22-14-8-9-15-23(22)33-26(30)31/h2-15,19H,16-18H2,1H3
InChIKeyINIJFWUZVZNZKR-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.80
Rot. Bonds8

About 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 18553880) has the molecular formula C26H24N4OS2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID18553880
Molecular FormulaC26H24N4OS2
Molecular Weight472.64 g/mol
Exact Mass472.14
IUPAC Name3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N4OS2/c1-19(21-12-6-3-7-13-21)32-25-28-27-24(29(25)17-16-20-10-4-2-5-11-20)18-30-22-14-8-9-15-23(22)33-26(30)31/h2-15,19H,16-18H2,1H3
InChIKeyINIJFWUZVZNZKR-UHFFFAOYSA-N
XLogP5.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553877
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553882
3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 71963040
3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553885
ethyl 2-[[2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 18553875
3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 18553823
3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 7113453
3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5308571
3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5307356
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553911

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 18553880) is 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is CC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is INIJFWUZVZNZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS2/c1-19(21-12-6-3-7-13-21)32-25-28-27-24(29(25)17-16-20-10-4-2-5-11-20)18-30-22-14-8-9-15-23(22)33-26(30)31/h2-15,19H,16-18H2,1H3.
What are the key properties of 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 472.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).