methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate

C18H23N5O3 — CID 164700162

About methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate

methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate (PubChem CID 164700162) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
• PubChem CID: 164700162
• Molecular Formula: C18H23N5O3
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.18
• IUPAC Name: methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)N2Cc3nnc(C)n3[C@@H](CC(C)C)C2)nc1
• InChI: InChI=1S/C18H23N5O3/c1-11(2)7-14-9-22(10-16-21-20-12(3)23(14)16)17(24)15-6-5-13(8-19-15)18(25)26-4/h5-6,8,11,14H,7,9-10H2,1-4H3/t14-/m0/s1
• InChIKey: PWSVSHMKDIQNGC-AWEZNQCLSA-N
• XLogP: 2.01
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate (CID 164700162) is methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2Cc3nnc(C)n3[C@@H](CC(C)C)C2)nc1.

What is the InChIKey of methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?

The InChIKey is PWSVSHMKDIQNGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11(2)7-14-9-22(10-16-21-20-12(3)23(14)16)17(24)15-6-5-13(8-19-15)18(25)26-4/h5-6,8,11,14H,7,9-10H2,1-4H3/t14-/m0/s1.

What are the key properties of methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?

methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 164700162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).