3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride

C21H25Cl2N5O — CID 119898810

About 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride

3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride (PubChem CID 119898810) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
• PubChem CID: 119898810
• Molecular Formula: C21H25Cl2N5O
• Molecular Weight: 434.37 g/mol
• Exact Mass: 433.14
• IUPAC Name: 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
• SMILES: CC(C(=O)N1CCn2c(nnc2-c2ccccc2)C1)C(N)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C21H23N5O.2ClH/c1-15(19(22)16-8-4-2-5-9-16)21(27)25-12-13-26-18(14-25)23-24-20(26)17-10-6-3-7-11-17;;/h2-11,15,19H,12-14,22H2,1H3;2*1H
• InChIKey: PWYBVPFLMOMSGP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?

The IUPAC name of 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride (CID 119898810) is 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride.

What is the SMILES notation for 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?

The canonical SMILES for 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride is CC(C(=O)N1CCn2c(nnc2-c2ccccc2)C1)C(N)c1ccccc1.Cl.Cl.

What is the InChIKey of 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?

The InChIKey is PWYBVPFLMOMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.2ClH/c1-15(19(22)16-8-4-2-5-9-16)21(27)25-12-13-26-18(14-25)23-24-20(26)17-10-6-3-7-11-17;;/h2-11,15,19H,12-14,22H2,1H3;2*1H.

What are the key properties of 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?

3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).