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

C21H21N5OS3 — CID 41183161

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41183161) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41183161
• Molecular Formula: C21H21N5OS3
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.09
• IUPAC Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1
• InChI: InChI=1S/C21H21N5OS3/c27-19(12-30-21-23-22-20(13-5-6-13)25(21)14-7-8-14)26-16(18-4-2-10-29-18)11-15(24-26)17-3-1-9-28-17/h1-4,9-10,13-14,16H,5-8,11-12H2/t16-/m0/s1
• InChIKey: MSWABLIWWLVIIN-INIZCTEOSA-N
• XLogP: 5.08
• TPSA: 63.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 41183161) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1.

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

The InChIKey is MSWABLIWWLVIIN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5OS3/c27-19(12-30-21-23-22-20(13-5-6-13)25(21)14-7-8-14)26-16(18-4-2-10-29-18)11-15(24-26)17-3-1-9-28-17/h1-4,9-10,13-14,16H,5-8,11-12H2/t16-/m0/s1.

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 455.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41183161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).