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

C17H18N6O — CID 163312961

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

(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163312961) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

• Compound Name: (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• PubChem CID: 163312961
• Molecular Formula: C17H18N6O
• Molecular Weight: 322.37 g/mol
• Exact Mass: 322.15
• IUPAC Name: (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• SMILES: Cc1cc(-c2nnc3n2[C@@H](C)C(=O)N(Cc2ccccc2)C3)n[nH]1
• InChI: InChI=1S/C17H18N6O/c1-11-8-14(19-18-11)16-21-20-15-10-22(17(24)12(2)23(15)16)9-13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1
• InChIKey: IMCUPLCMKKGWNP-LBPRGKRZSA-N
• XLogP: 2.08
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.37
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163312961) is (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

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

The canonical SMILES for (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is Cc1cc(-c2nnc3n2[C@@H](C)C(=O)N(Cc2ccccc2)C3)n[nH]1.

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

The InChIKey is IMCUPLCMKKGWNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-8-14(19-18-11)16-21-20-15-10-22(17(24)12(2)23(15)16)9-13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1.

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

(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 322.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163312961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).