3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C23H19N5OS2 — CID 4125870

IUPAC3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS2/c1-16-9-11-17(12-10-16)22-24-21(29-27-22)15-31-23-26-25-20(14-19-8-5-13-30-19)28(23)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3
InChIKeyJHWUVRXRNDHYLU-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.57
Rot. Bonds7

About 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 4125870) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID4125870
Molecular FormulaC23H19N5OS2
Molecular Weight445.57 g/mol
Exact Mass445.10
IUPAC Name3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS2/c1-16-9-11-17(12-10-16)22-24-21(29-27-22)15-31-23-26-25-20(14-19-8-5-13-30-19)28(23)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3
InChIKeyJHWUVRXRNDHYLU-UHFFFAOYSA-N
XLogP5.57
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 6885889
5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749
3-Phenyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 707117
2-[[4-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 974211
3-(4-Methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007753
3-(4-Methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
5-({[5-benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(2-thienyl)-1,2,4-oxadiazole
CID 1249303
4-[4-(4-fluorophenyl)-5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 1250396
4-[(4-Phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 1292696
5-({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-phenyl-1,2,4-oxadiazole
CID 2212619
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2227128
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2552706

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 4125870) is 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JHWUVRXRNDHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS2/c1-16-9-11-17(12-10-16)22-24-21(29-27-22)15-31-23-26-25-20(14-19-8-5-13-30-19)28(23)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 445.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 4125870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).