6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine

C26H29N5O2 — CID 15524155

IUPAC6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2
InChIKeyDUSWWKGTWIFTNE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.16
Rot. Bonds9

About 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine

6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 15524155) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID15524155
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2
InChIKeyDUSWWKGTWIFTNE-UHFFFAOYSA-N
XLogP4.16
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 15524155) is 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1.
What is the InChIKey of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DUSWWKGTWIFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2.
What are the key properties of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 443.55 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 15524155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).