2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol

C20H23N7O2 — CID 90654052

IUPAC2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol
SMILESC/C(=N\OCCO)c1ccc2nnc([C@@H](C)c3cc4cnn(C)c4cc3C)n2n1
InChIInChI=1S/C20H23N7O2/c1-12-9-18-15(11-21-26(18)4)10-16(12)13(2)20-23-22-19-6-5-17(24-27(19)20)14(3)25-29-8-7-28/h5-6,9-11,13,28H,7-8H2,1-4H3/b25-14+/t13-/m0/s1
InChIKeyLPLGDAPTTKRQQY-VPWNXDJNSA-N
MW393.45 g/mol
LogP2.20
Rot. Bonds6

About 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol

2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol (PubChem CID 90654052) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol.

Molecular Properties

Compound Name2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol
PubChem CID90654052
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol
SMILESC/C(=N\OCCO)c1ccc2nnc([C@@H](C)c3cc4cnn(C)c4cc3C)n2n1
InChIInChI=1S/C20H23N7O2/c1-12-9-18-15(11-21-26(18)4)10-16(12)13(2)20-23-22-19-6-5-17(24-27(19)20)14(3)25-29-8-7-28/h5-6,9-11,13,28H,7-8H2,1-4H3/b25-14+/t13-/m0/s1
InChIKeyLPLGDAPTTKRQQY-VPWNXDJNSA-N
XLogP2.20
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol?
The IUPAC name of 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol (CID 90654052) is 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol.
What is the SMILES notation for 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol?
The canonical SMILES for 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol is C/C(=N\OCCO)c1ccc2nnc([C@@H](C)c3cc4cnn(C)c4cc3C)n2n1.
What is the InChIKey of 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol?
The InChIKey is LPLGDAPTTKRQQY-VPWNXDJNSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12-9-18-15(11-21-26(18)4)10-16(12)13(2)20-23-22-19-6-5-17(24-27(19)20)14(3)25-29-8-7-28/h5-6,9-11,13,28H,7-8H2,1-4H3/b25-14+/t13-/m0/s1.
What are the key properties of 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol?
2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol has a molecular weight of 393.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[(1S)-1-(1,6-dimethylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxyethanol is sourced from PubChem (CID 90654052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).