2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

C17H34N6O2S — CID 2998828

About 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (PubChem CID 2998828) has the molecular formula C17H34N6O2S and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
• PubChem CID: 2998828
• Molecular Formula: C17H34N6O2S
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.25
• IUPAC Name: 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
• SMILES: CCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C
• InChI: InChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3
• InChIKey: UGVAQPSDWKEPHE-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 78.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?

The IUPAC name of 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (CID 2998828) is 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.

What is the SMILES notation for 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?

The canonical SMILES for 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is CCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.

What is the InChIKey of 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?

The InChIKey is UGVAQPSDWKEPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3.

What are the key properties of 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?

2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol has a molecular weight of 386.57 g/mol, XLogP of 0.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is sourced from PubChem (CID 2998828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).