1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C22H27N3OS2 — CID 18270277

About 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 18270277) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 18270277
• Molecular Formula: C22H27N3OS2
• Molecular Weight: 413.61 g/mol
• Exact Mass: 413.16
• IUPAC Name: 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• SMILES: CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C22H27N3OS2/c1-13(19(26)22-10-14-7-15(11-22)9-16(8-14)12-22)28-21-24-23-20(18-3-2-6-27-18)25(21)17-4-5-17/h2-3,6,13-17H,4-5,7-12H2,1H3
• InChIKey: DVWDIDGYGGSTBT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The IUPAC name of 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 18270277) is 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

What is the SMILES notation for 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The canonical SMILES for 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The InChIKey is DVWDIDGYGGSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-13(19(26)22-10-14-7-15(11-22)9-16(8-14)12-22)28-21-24-23-20(18-3-2-6-27-18)25(21)17-4-5-17/h2-3,6,13-17H,4-5,7-12H2,1H3.

What are the key properties of 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 413.61 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 18270277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).