5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole

C21H21N5OS — CID 8002837

IUPAC5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H21N5OS/c1-15-10-12-18(13-11-15)26-16(2)23-24-21(26)28-14-6-9-19-22-20(25-27-19)17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3
InChIKeyKHLYFJBAOLOYLJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.66
Rot. Bonds7

About 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole

5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 8002837) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID8002837
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H21N5OS/c1-15-10-12-18(13-11-15)26-16(2)23-24-21(26)28-14-6-9-19-22-20(25-27-19)17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3
InChIKeyKHLYFJBAOLOYLJ-UHFFFAOYSA-N
XLogP4.66
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole (CID 8002837) is 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is KHLYFJBAOLOYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-15-10-12-18(13-11-15)26-16(2)23-24-21(26)28-14-6-9-19-22-20(25-27-19)17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3.
What are the key properties of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole?
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 8002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).