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

C17H34N6O2S — CID 7118283

IUPAC2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCC[C@@H](c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C
InChIInChI=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/t15-/m0/s1
InChIKeyUGVAQPSDWKEPHE-HNNXBMFYSA-N
MW386.57 g/mol
LogP0.30
Rot. Bonds12

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

2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (PubChem CID 7118283) has the molecular formula C17H34N6O2S and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
PubChem CID7118283
Molecular FormulaC17H34N6O2S
Molecular Weight386.57 g/mol
Exact Mass386.25
IUPAC Name2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCC[C@@H](c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C
InChIInChI=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/t15-/m0/s1
InChIKeyUGVAQPSDWKEPHE-HNNXBMFYSA-N
XLogP0.30
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The IUPAC name of 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (CID 7118283) is 2-[2-[[5-[(1S)-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-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is CC[C@@H](c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.
What is the InChIKey of 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The InChIKey is UGVAQPSDWKEPHE-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of 2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
2-[2-[[5-[(1S)-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-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is sourced from PubChem (CID 7118283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).