5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine

C22H24N6 — CID 142617562

About 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine

5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 142617562) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

• Compound Name: 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
• PubChem CID: 142617562
• Molecular Formula: C22H24N6
• Molecular Weight: 372.48 g/mol
• Exact Mass: 372.21
• IUPAC Name: 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
• SMILES: Cc1cc(N)cc2c1CCN(c1nn3c(C(C)C)nnc3c3ccccc13)C2
• InChI: InChI=1S/C22H24N6/c1-13(2)20-24-25-21-18-6-4-5-7-19(18)22(26-28(20)21)27-9-8-17-14(3)10-16(23)11-15(17)12-27/h4-7,10-11,13H,8-9,12,23H2,1-3H3
• InChIKey: IHSCQRSUNAKWMB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine?

The IUPAC name of 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine (CID 142617562) is 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine.

What is the SMILES notation for 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine?

The canonical SMILES for 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine is Cc1cc(N)cc2c1CCN(c1nn3c(C(C)C)nnc3c3ccccc13)C2.

What is the InChIKey of 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine?

The InChIKey is IHSCQRSUNAKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-13(2)20-24-25-21-18-6-4-5-7-19(18)22(26-28(20)21)27-9-8-17-14(3)10-16(23)11-15(17)12-27/h4-7,10-11,13H,8-9,12,23H2,1-3H3.

What are the key properties of 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine?

5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 372.48 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 142617562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).