3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide

C27H31N7O2 — CID 20903617

About 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 20903617) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide
• PubChem CID: 20903617
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide
• SMILES: COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCc5ccc(C)cc5)n4n3)CC2)c1
• InChI: InChI=1S/C27H31N7O2/c1-20-6-8-21(9-7-20)19-28-27(35)13-12-25-30-29-24-10-11-26(31-34(24)25)33-16-14-32(15-17-33)22-4-3-5-23(18-22)36-2/h3-11,18H,12-17,19H2,1-2H3,(H,28,35)
• InChIKey: NJTZXZSAQGJLBN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide?

The IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 20903617) is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide.

What is the SMILES notation for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide?

The canonical SMILES for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCc5ccc(C)cc5)n4n3)CC2)c1.

What is the InChIKey of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide?

The InChIKey is NJTZXZSAQGJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-20-6-8-21(9-7-20)19-28-27(35)13-12-25-30-29-24-10-11-26(31-34(24)25)33-16-14-32(15-17-33)22-4-3-5-23(18-22)36-2/h3-11,18H,12-17,19H2,1-2H3,(H,28,35).

What are the key properties of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide?

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 485.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 20903617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).