(6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H12ClF3N6O — CID 162570582

About (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

(6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 162570582) has the molecular formula C19H12ClF3N6O and a molecular weight of 432.79 g/mol. Its IUPAC name is (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 162570582
• Molecular Formula: C19H12ClF3N6O
• Molecular Weight: 432.79 g/mol
• Exact Mass: 432.07
• IUPAC Name: (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: C#C[C@@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C19H12ClF3N6O/c1-2-12-10-29-16(14-8-24-6-7-25-14)26-27-17(29)18(30)28(12)9-11-4-3-5-13(15(11)20)19(21,22)23/h1,3-8,12H,9-10H2/t12-/m1/s1
• InChIKey: ISWSDPFFXNNNAY-GFCCVEGCSA-N
• XLogP: 3.07
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.79
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 162570582) is (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C#C[C@@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is ISWSDPFFXNNNAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H12ClF3N6O/c1-2-12-10-29-16(14-8-24-6-7-25-14)26-27-17(29)18(30)28(12)9-11-4-3-5-13(15(11)20)19(21,22)23/h1,3-8,12H,9-10H2/t12-/m1/s1.

What are the key properties of (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

(6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 432.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 162570582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).