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

C23H17N5OS — CID 70693730

IUPAC5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H17N5OS/c1-4-10-17(11-5-1)21-24-20(29-27-21)16-30-23-26-25-22(18-12-6-2-7-13-18)28(23)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyZRZHOFJGSINSQT-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.28
Rot. Bonds6

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

5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 70693730) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID70693730
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H17N5OS/c1-4-10-17(11-5-1)21-24-20(29-27-21)16-30-23-26-25-22(18-12-6-2-7-13-18)28(23)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyZRZHOFJGSINSQT-UHFFFAOYSA-N
XLogP5.28
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 70693730) is 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is c1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is ZRZHOFJGSINSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-4-10-17(11-5-1)21-24-20(29-27-21)16-30-23-26-25-22(18-12-6-2-7-13-18)28(23)19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 411.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 70693730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).