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

C25H21N5O2S — CID 655991

IUPAC2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21N5O2S/c1-18-12-14-19(15-13-18)24-28-27-23(32-24)17-33-25-29-26-22(16-31-21-10-6-3-7-11-21)30(25)20-8-4-2-5-9-20/h2-15H,16-17H2,1H3
InChIKeyVDOZPBVUHJBTDL-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.50
Rot. Bonds8

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

2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 655991) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID655991
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21N5O2S/c1-18-12-14-19(15-13-18)24-28-27-23(32-24)17-33-25-29-26-22(16-31-21-10-6-3-7-11-21)30(25)20-8-4-2-5-9-20/h2-15H,16-17H2,1H3
InChIKeyVDOZPBVUHJBTDL-UHFFFAOYSA-N
XLogP5.50
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 655991) is 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is VDOZPBVUHJBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-18-12-14-19(15-13-18)24-28-27-23(32-24)17-33-25-29-26-22(16-31-21-10-6-3-7-11-21)30(25)20-8-4-2-5-9-20/h2-15H,16-17H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 455.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 655991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).