2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone

C22H20N6OS3 — CID 43027283

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 43027283) has the molecular formula C22H20N6OS3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
• PubChem CID: 43027283
• Molecular Formula: C22H20N6OS3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.09
• IUPAC Name: 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
• SMILES: Cc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1C
• InChI: InChI=1S/C22H20N6OS3/c1-14-7-8-16(11-15(14)2)27-22(23-25-26-27)32-13-21(29)28-18(20-6-4-10-31-20)12-17(24-28)19-5-3-9-30-19/h3-11,18H,12-13H2,1-2H3
• InChIKey: QWDKMGMFUXMVLN-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?

The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone (CID 43027283) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone.

What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?

The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone is Cc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1C.

What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?

The InChIKey is QWDKMGMFUXMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS3/c1-14-7-8-16(11-15(14)2)27-22(23-25-26-27)32-13-21(29)28-18(20-6-4-10-31-20)12-17(24-28)19-5-3-9-30-19/h3-11,18H,12-13H2,1-2H3.

What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 480.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 43027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).