[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone

C22H20N6O — CID 175646218

About [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone

[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 175646218) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
• PubChem CID: 175646218
• Molecular Formula: C22H20N6O
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.17
• IUPAC Name: [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
• SMILES: C[C@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)Cc2nnc(-c3ccccc3)n21
• InChI: InChI=1S/C22H20N6O/c1-15-13-27(14-20-25-26-21(28(15)20)16-6-3-2-4-7-16)22(29)18-9-5-8-17(10-18)19-11-23-24-12-19/h2-12,15H,13-14H2,1H3,(H,23,24)/t15-/m0/s1
• InChIKey: AJIJSDIJXXDIIM-HNNXBMFYSA-N
• XLogP: 3.55
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone?

The IUPAC name of [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone (CID 175646218) is [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone.

What is the SMILES notation for [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone?

The canonical SMILES for [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone is C[C@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)Cc2nnc(-c3ccccc3)n21.

What is the InChIKey of [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone?

The InChIKey is AJIJSDIJXXDIIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-15-13-27(14-20-25-26-21(28(15)20)16-6-3-2-4-7-16)22(29)18-9-5-8-17(10-18)19-11-23-24-12-19/h2-12,15H,13-14H2,1H3,(H,23,24)/t15-/m0/s1.

What are the key properties of [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone?

[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 384.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 175646218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).