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

C24H19N5O2S — CID 1277248

IUPAC2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5O2S/c1-30-20-14-12-17(13-15-20)22-26-28-24(29(22)19-10-6-3-7-11-19)32-16-21-25-27-23(31-21)18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyOTRVAKSISOIZBM-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.29
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 1277248) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID1277248
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5O2S/c1-30-20-14-12-17(13-15-20)22-26-28-24(29(22)19-10-6-3-7-11-19)32-16-21-25-27-23(31-21)18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyOTRVAKSISOIZBM-UHFFFAOYSA-N
XLogP5.29
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 1277248) is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is OTRVAKSISOIZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-30-20-14-12-17(13-15-20)22-26-28-24(29(22)19-10-6-3-7-11-19)32-16-21-25-27-23(31-21)18-8-4-2-5-9-18/h2-15H,16H2,1H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 441.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 1277248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).