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

C21H22N4O3 — CID 164688178

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

[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone (PubChem CID 164688178) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone
• PubChem CID: 164688178
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone
• SMILES: COCc1nnc2n1[C@@H](C)CN(C(=O)c1cccc(Oc3ccccc3)c1)C2
• InChI: InChI=1S/C21H22N4O3/c1-15-12-24(13-19-22-23-20(14-27-2)25(15)19)21(26)16-7-6-10-18(11-16)28-17-8-4-3-5-9-17/h3-11,15H,12-14H2,1-2H3/t15-/m0/s1
• InChIKey: HIBHQUDBPZHWJM-HNNXBMFYSA-N
• XLogP: 3.43
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone (CID 164688178) is [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone.

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

The canonical SMILES for [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone is COCc1nnc2n1[C@@H](C)CN(C(=O)c1cccc(Oc3ccccc3)c1)C2.

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

The InChIKey is HIBHQUDBPZHWJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-12-24(13-19-22-23-20(14-27-2)25(15)19)21(26)16-7-6-10-18(11-16)28-17-8-4-3-5-9-17/h3-11,15H,12-14H2,1-2H3/t15-/m0/s1.

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

[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 164688178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).