2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide

C24H18ClN5O — CID 2012517

About 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide

2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide (PubChem CID 2012517) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide
• PubChem CID: 2012517
• Molecular Formula: C24H18ClN5O
• Molecular Weight: 427.90 g/mol
• Exact Mass: 427.12
• IUPAC Name: 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide
• SMILES: Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H18ClN5O/c1-14-11-12-16(13-21(14)26-24(31)19-9-5-6-10-20(19)25)22-27-28-23-18-8-4-3-7-17(18)15(2)29-30(22)23/h3-13H,1-2H3,(H,26,31)
• InChIKey: WBAHFOSUNVYVKB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide?

The IUPAC name of 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide (CID 2012517) is 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide is Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide?

The InChIKey is WBAHFOSUNVYVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c1-14-11-12-16(13-21(14)26-24(31)19-9-5-6-10-20(19)25)22-27-28-23-18-8-4-3-7-17(18)15(2)29-30(22)23/h3-13H,1-2H3,(H,26,31).

What are the key properties of 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide?

2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide has a molecular weight of 427.90 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide is sourced from PubChem (CID 2012517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).