N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C27H32N6O — CID 15524151

IUPACN-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
InChIKeyVPJWDMCKSJWQSU-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.59
Rot. Bonds10

About N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 15524151) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID15524151
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
InChIKeyVPJWDMCKSJWQSU-UHFFFAOYSA-N
XLogP4.59
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 15524151) is N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VPJWDMCKSJWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31).
What are the key properties of N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 456.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 15524151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).