(2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C17H23N5O2 — CID 175646418

About (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 175646418) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• PubChem CID: 175646418
• Molecular Formula: C17H23N5O2
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.19
• IUPAC Name: (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• SMILES: CO[C@H](C)[C@H](N)C(=O)N1Cc2nnc(-c3ccccc3)n2[C@@H](C)C1
• InChI: InChI=1S/C17H23N5O2/c1-11-9-21(17(23)15(18)12(2)24-3)10-14-19-20-16(22(11)14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,18H2,1-3H3/t11-,12+,15-/m0/s1
• InChIKey: MAQLXVPSRHZKNU-ZOWXZIJZSA-N
• XLogP: 1.21
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 175646418) is (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

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

The canonical SMILES for (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CO[C@H](C)[C@H](N)C(=O)N1Cc2nnc(-c3ccccc3)n2[C@@H](C)C1.

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

The InChIKey is MAQLXVPSRHZKNU-ZOWXZIJZSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-9-21(17(23)15(18)12(2)24-3)10-14-19-20-16(22(11)14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,18H2,1-3H3/t11-,12+,15-/m0/s1.

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

(2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-methoxy-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 175646418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).