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

C22H32N4O2S — CID 17468644

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

1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 17468644) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 17468644
• Molecular Formula: C22H32N4O2S
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.22
• IUPAC Name: 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• SMILES: CC(Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C22H32N4O2S/c1-14(19(27)22-11-15-8-16(12-22)10-17(9-15)13-22)29-21-24-23-20(26(21)18-2-3-18)25-4-6-28-7-5-25/h14-18H,2-13H2,1H3
• InChIKey: IYBSTUJXMCNHAD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 17468644) is 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

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

The canonical SMILES for 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2.

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

The InChIKey is IYBSTUJXMCNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-14(19(27)22-11-15-8-16(12-22)10-17(9-15)13-22)29-21-24-23-20(26(21)18-2-3-18)25-4-6-28-7-5-25/h14-18H,2-13H2,1H3.

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

1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 416.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 17468644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).