N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide

C20H18N6O — CID 59338939

IUPACN-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCc2nnc3ccc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C20H18N6O/c1-14(27)22-17-9-7-16(8-10-17)21-13-20-24-23-19-12-11-18(25-26(19)20)15-5-3-2-4-6-15/h2-12,21H,13H2,1H3,(H,22,27)
InChIKeyLTNZHINRQKCVBK-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.36
Rot. Bonds5

About N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide

N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide (PubChem CID 59338939) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide
PubChem CID59338939
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCc2nnc3ccc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C20H18N6O/c1-14(27)22-17-9-7-16(8-10-17)21-13-20-24-23-19-12-11-18(25-26(19)20)15-5-3-2-4-6-15/h2-12,21H,13H2,1H3,(H,22,27)
InChIKeyLTNZHINRQKCVBK-UHFFFAOYSA-N
XLogP3.36
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide (CID 59338939) is N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide is CC(=O)Nc1ccc(NCc2nnc3ccc(-c4ccccc4)nn23)cc1.
What is the InChIKey of N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide?
The InChIKey is LTNZHINRQKCVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-14(27)22-17-9-7-16(8-10-17)21-13-20-24-23-19-12-11-18(25-26(19)20)15-5-3-2-4-6-15/h2-12,21H,13H2,1H3,(H,22,27).
What are the key properties of N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide?
N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide has a molecular weight of 358.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide is sourced from PubChem (CID 59338939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).