3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole

C23H19N5OS2 — CID 96529950

IUPAC3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc([C@H](Sc3nncn3CCc3cccs3)c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS2/c1-3-8-17(9-4-1)20(22-25-21(27-29-22)18-10-5-2-6-11-18)31-23-26-24-16-28(23)14-13-19-12-7-15-30-19/h1-12,15-16,20H,13-14H2/t20-/m1/s1
InChIKeyLVVUVZPFZBBPAV-HXUWFJFHSA-N
MW445.57 g/mol
LogP5.51
Rot. Bonds8

About 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole

3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole (PubChem CID 96529950) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole
PubChem CID96529950
Molecular FormulaC23H19N5OS2
Molecular Weight445.57 g/mol
Exact Mass445.10
IUPAC Name3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc([C@H](Sc3nncn3CCc3cccs3)c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS2/c1-3-8-17(9-4-1)20(22-25-21(27-29-22)18-10-5-2-6-11-18)31-23-26-24-16-28(23)14-13-19-12-7-15-30-19/h1-12,15-16,20H,13-14H2/t20-/m1/s1
InChIKeyLVVUVZPFZBBPAV-HXUWFJFHSA-N
XLogP5.51
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
5-(4-fluorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 37283449
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688031
N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46676945
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875
N-carbamoyl-3-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46676759
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
3-phenyl-5-[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 75852445
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51294578
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564
2-(methylsulfanylmethyl)-5-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl-1,3,4-oxadiazole
CID 96529949

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole (CID 96529950) is 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole is c1ccc(-c2noc([C@H](Sc3nncn3CCc3cccs3)c3ccccc3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole?
The InChIKey is LVVUVZPFZBBPAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19N5OS2/c1-3-8-17(9-4-1)20(22-25-21(27-29-22)18-10-5-2-6-11-18)31-23-26-24-16-28(23)14-13-19-12-7-15-30-19/h1-12,15-16,20H,13-14H2/t20-/m1/s1.
What are the key properties of 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole?
3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole has a molecular weight of 445.57 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(R)-phenyl-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 96529950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).