N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C23H25N5O2 — CID 15944689

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1OCC
InChIInChI=1S/C23H25N5O2/c1-3-29-19-11-10-17(16-20(19)30-4-2)14-15-24-21-12-13-22-25-26-23(28(22)27-21)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyPJXPVQSKDGVNDW-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.24
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 15944689) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID15944689
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1OCC
InChIInChI=1S/C23H25N5O2/c1-3-29-19-11-10-17(16-20(19)30-4-2)14-15-24-21-12-13-22-25-26-23(28(22)27-21)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyPJXPVQSKDGVNDW-UHFFFAOYSA-N
XLogP4.24
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 15944689) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCOc1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PJXPVQSKDGVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-29-19-11-10-17(16-20(19)30-4-2)14-15-24-21-12-13-22-25-26-23(28(22)27-21)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 403.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 15944689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).