4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile

C20H16FN5O — CID 163312051

About 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile

4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile (PubChem CID 163312051) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile
• PubChem CID: 163312051
• Molecular Formula: C20H16FN5O
• Molecular Weight: 361.38 g/mol
• Exact Mass: 361.13
• IUPAC Name: 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile
• SMILES: C[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(-c3ccc(C#N)cc3)n21
• InChI: InChI=1S/C20H16FN5O/c1-13-20(27)25(11-15-3-2-4-17(21)9-15)12-18-23-24-19(26(13)18)16-7-5-14(10-22)6-8-16/h2-9,13H,11-12H2,1H3/t13-/m0/s1
• InChIKey: NDIPNQXKTLIZHU-ZDUSSCGKSA-N
• XLogP: 3.06
• TPSA: 74.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.38
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile (CID 163312051) is 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile.

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

The canonical SMILES for 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile is C[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(-c3ccc(C#N)cc3)n21.

What is the InChIKey of 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile?

The InChIKey is NDIPNQXKTLIZHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-13-20(27)25(11-15-3-2-4-17(21)9-15)12-18-23-24-19(26(13)18)16-7-5-14(10-22)6-8-16/h2-9,13H,11-12H2,1H3/t13-/m0/s1.

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

4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile has a molecular weight of 361.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile is sourced from PubChem (CID 163312051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).