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

C21H15N5OS2 — CID 1007747

IUPAC3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C21H15N5OS2/c1-3-8-15(9-4-1)19-22-18(27-25-19)14-29-21-24-23-20(17-12-7-13-28-17)26(21)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyGSDAYOPUDKNPOV-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.34
Rot. Bonds6

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

3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1007747) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1007747
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC Name3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C21H15N5OS2/c1-3-8-15(9-4-1)19-22-18(27-25-19)14-29-21-24-23-20(17-12-7-13-28-17)26(21)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyGSDAYOPUDKNPOV-UHFFFAOYSA-N
XLogP5.34
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 1007747) is 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is c1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GSDAYOPUDKNPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS2/c1-3-8-15(9-4-1)19-22-18(27-25-19)14-29-21-24-23-20(17-12-7-13-28-17)26(21)16-10-5-2-6-11-16/h1-13H,14H2.
What are the key properties of 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 417.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1007747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).