1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H21N5OS3 — CID 40891607

About 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40891607) has the molecular formula C23H21N5OS3 and a molecular weight of 479.66 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 40891607
• Molecular Formula: C23H21N5OS3
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.09
• IUPAC Name: 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1
• InChI: InChI=1S/C23H21N5OS3/c1-15-7-3-4-8-18(15)27-16(2)24-25-23(27)32-14-22(29)28-19(21-10-6-12-31-21)13-17(26-28)20-9-5-11-30-20/h3-12,19H,13-14H2,1-2H3/t19-/m0/s1
• InChIKey: GYIANFYFZDFFJZ-IBGZPJMESA-N
• XLogP: 5.48
• TPSA: 63.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40891607) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1.

What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is GYIANFYFZDFFJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5OS3/c1-15-7-3-4-8-18(15)27-16(2)24-25-23(27)32-14-22(29)28-19(21-10-6-12-31-21)13-17(26-28)20-9-5-11-30-20/h3-12,19H,13-14H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 479.66 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40891607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).