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

C26H23N5O2S — CID 651711

IUPAC2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C26H23N5O2S/c1-18-8-12-20(13-9-18)25-29-28-24(33-25)17-34-26-30-27-23(16-32-22-6-4-3-5-7-22)31(26)21-14-10-19(2)11-15-21/h3-15H,16-17H2,1-2H3
InChIKeyKIFCBUVLFIPLFQ-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.81
Rot. Bonds8

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

2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 651711) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID651711
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C26H23N5O2S/c1-18-8-12-20(13-9-18)25-29-28-24(33-25)17-34-26-30-27-23(16-32-22-6-4-3-5-7-22)31(26)21-14-10-19(2)11-15-21/h3-15H,16-17H2,1-2H3
InChIKeyKIFCBUVLFIPLFQ-UHFFFAOYSA-N
XLogP5.81
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.81
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-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 651711) is 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is KIFCBUVLFIPLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-18-8-12-20(13-9-18)25-29-28-24(33-25)17-34-26-30-27-23(16-32-22-6-4-3-5-7-22)31(26)21-14-10-19(2)11-15-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 469.57 g/mol, XLogP of 5.81, 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-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 651711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).