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

C19H36N6O6S — CID 2998827

IUPAC2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid
SMILESCCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H34N6O2S.C2H2O4/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;3-1(4)2(5)6/h15,18,24H,4-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZONGEOMRPHGXGK-UHFFFAOYSA-N
MW476.60 g/mol
LogP-0.55
Rot. Bonds12

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

2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid (PubChem CID 2998827) has the molecular formula C19H36N6O6S and a molecular weight of 476.60 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;oxalic acid.

Molecular Properties

Compound Name2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid
PubChem CID2998827
Molecular FormulaC19H36N6O6S
Molecular Weight476.60 g/mol
Exact Mass476.24
IUPAC Name2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid
SMILESCCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H34N6O2S.C2H2O4/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;3-1(4)2(5)6/h15,18,24H,4-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZONGEOMRPHGXGK-UHFFFAOYSA-N
XLogP-0.55
TPSA153.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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;oxalic acid?
The IUPAC name of 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid (CID 2998827) is 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid.
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;oxalic acid?
The canonical SMILES for 2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid is CCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.O=C(O)C(=O)O.
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;oxalic acid?
The InChIKey is ZONGEOMRPHGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O2S.C2H2O4/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;3-1(4)2(5)6/h15,18,24H,4-14H2,1-3H3;(H,3,4)(H,5,6).
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;oxalic acid?
2-[2-[[5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol;oxalic acid has a molecular weight of 476.60 g/mol, XLogP of -0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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;oxalic acid is sourced from PubChem (CID 2998827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).