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

C22H17N5OS2 — CID 1290684

IUPAC3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N5OS2/c1-3-8-16(9-4-1)21-23-20(28-26-21)15-30-22-25-24-19(14-18-12-7-13-29-18)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyRJHCGCBEVHOGBY-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.26
Rot. Bonds7

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

3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1290684) has the molecular formula C22H17N5OS2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1290684
Molecular FormulaC22H17N5OS2
Molecular Weight431.55 g/mol
Exact Mass431.09
IUPAC Name3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N5OS2/c1-3-8-16(9-4-1)21-23-20(28-26-21)15-30-22-25-24-19(14-18-12-7-13-29-18)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyRJHCGCBEVHOGBY-UHFFFAOYSA-N
XLogP5.26
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 1290684) is 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-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-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is RJHCGCBEVHOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS2/c1-3-8-16(9-4-1)21-23-20(28-26-21)15-30-22-25-24-19(14-18-12-7-13-29-18)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of 3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-phenyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 431.55 g/mol, XLogP of 5.26, 7 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-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1290684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).