2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide

C31H27N7O2 — CID 142777344

About 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide

2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide (PubChem CID 142777344) has the molecular formula C31H27N7O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide
• PubChem CID: 142777344
• Molecular Formula: C31H27N7O2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide
• SMILES: COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(-c5ccccc5C(=O)NN(C)C)c4)nn23)cc1
• InChI: InChI=1S/C31H27N7O2/c1-37(2)36-31(39)27-14-7-4-11-24(27)21-9-8-10-22(19-21)32-28-25-12-5-6-13-26(25)30-34-33-29(38(30)35-28)20-15-17-23(40-3)18-16-20/h4-19H,1-3H3,(H,32,35)(H,36,39)
• InChIKey: BHOGUXWQJHZVRP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide?

The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide (CID 142777344) is 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide.

What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide?

The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide is COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(-c5ccccc5C(=O)NN(C)C)c4)nn23)cc1.

What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide?

The InChIKey is BHOGUXWQJHZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2/c1-37(2)36-31(39)27-14-7-4-11-24(27)21-9-8-10-22(19-21)32-28-25-12-5-6-13-26(25)30-34-33-29(38(30)35-28)20-15-17-23(40-3)18-16-20/h4-19H,1-3H3,(H,32,35)(H,36,39).

What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide?

2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide has a molecular weight of 529.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 142777344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).