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

C20H23Cl2N5O — CID 119954179

About 3-amino-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-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 119954179) has the molecular formula C20H23Cl2N5O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-amino-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-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: 119954179
• Molecular Formula: C20H23Cl2N5O
• Molecular Weight: 420.34 g/mol
• Exact Mass: 419.13
• IUPAC Name: 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
• SMILES: Cl.Cl.NC(CC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccccc1
• InChI: InChI=1S/C20H21N5O.2ClH/c21-17(15-7-3-1-4-8-15)13-19(26)24-11-12-25-18(14-24)22-23-20(25)16-9-5-2-6-10-16;;/h1-10,17H,11-14,21H2;2*1H
• InChIKey: PRMNDXXUDSPOTK-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.34
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-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-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride (CID 119954179) is 3-amino-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-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-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride is Cl.Cl.NC(CC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccccc1.

What is the InChIKey of 3-amino-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 PRMNDXXUDSPOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.2ClH/c21-17(15-7-3-1-4-8-15)13-19(26)24-11-12-25-18(14-24)22-23-20(25)16-9-5-2-6-10-16;;/h1-10,17H,11-14,21H2;2*1H.

What are the key properties of 3-amino-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-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 420.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-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 119954179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).