8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C22H16FN5O2S — CID 95919558

About 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919558) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• PubChem CID: 95919558
• Molecular Formula: C22H16FN5O2S
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.10
• IUPAC Name: 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• SMILES: Cc1oc(-c2ccccc2)nc1Cn1nc2c(Sc3ccc(F)cc3)nccn2c1=O
• InChI: InChI=1S/C22H16FN5O2S/c1-14-18(25-20(30-14)15-5-3-2-4-6-15)13-28-22(29)27-12-11-24-21(19(27)26-28)31-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3
• InChIKey: AXYISZMCXQYDAU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 78.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The IUPAC name of 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919558) is 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

What is the SMILES notation for 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The canonical SMILES for 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1oc(-c2ccccc2)nc1Cn1nc2c(Sc3ccc(F)cc3)nccn2c1=O.

What is the InChIKey of 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The InChIKey is AXYISZMCXQYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c1-14-18(25-20(30-14)15-5-3-2-4-6-15)13-28-22(29)27-12-11-24-21(19(27)26-28)31-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3.

What are the key properties of 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 433.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).