1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one

C20H18N8O2S2 — CID 55590579

About 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one (PubChem CID 55590579) has the molecular formula C20H18N8O2S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one
• PubChem CID: 55590579
• Molecular Formula: C20H18N8O2S2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.10
• IUPAC Name: 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one
• SMILES: Cc1c(-n2nnnc2SC(C)c2nc(-c3cccs3)no2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H18N8O2S2/c1-12-16(19(29)28(26(12)3)14-8-5-4-6-9-14)27-20(22-24-25-27)32-13(2)18-21-17(23-30-18)15-10-7-11-31-15/h4-11,13H,1-3H3
• InChIKey: PBPUFUHBOBHDAX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one?

The IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one (CID 55590579) is 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one.

What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one?

The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one is Cc1c(-n2nnnc2SC(C)c2nc(-c3cccs3)no2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one?

The InChIKey is PBPUFUHBOBHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2S2/c1-12-16(19(29)28(26(12)3)14-8-5-4-6-9-14)27-20(22-24-25-27)32-13(2)18-21-17(23-30-18)15-10-7-11-31-15/h4-11,13H,1-3H3.

What are the key properties of 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one?

1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one has a molecular weight of 466.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one is sourced from PubChem (CID 55590579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).