6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine

C27H31N5O2 — CID 10928587

IUPAC6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
SMILESc1ccc(C(OC2CCN(CCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-18-31(19-16-24)17-7-8-20-33-26-14-13-25-28-21-29-32(25)30-26/h1-6,9-14,21,24,27H,7-8,15-20H2
InChIKeyGPZZULYUWWJDEC-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.55
Rot. Bonds10

About 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine

6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine (PubChem CID 10928587) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
PubChem CID10928587
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
SMILESc1ccc(C(OC2CCN(CCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-18-31(19-16-24)17-7-8-20-33-26-14-13-25-28-21-29-32(25)30-26/h1-6,9-14,21,24,27H,7-8,15-20H2
InChIKeyGPZZULYUWWJDEC-UHFFFAOYSA-N
XLogP4.55
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.55
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-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine?
The IUPAC name of 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine (CID 10928587) is 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine?
The canonical SMILES for 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine is c1ccc(C(OC2CCN(CCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1.
What is the InChIKey of 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine?
The InChIKey is GPZZULYUWWJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-18-31(19-16-24)17-7-8-20-33-26-14-13-25-28-21-29-32(25)30-26/h1-6,9-14,21,24,27H,7-8,15-20H2.
What are the key properties of 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine?
6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine has a molecular weight of 457.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine is sourced from PubChem (CID 10928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).