2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C24H24ClN5O2S — CID 95183081

About 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 95183081) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 95183081
• Molecular Formula: C24H24ClN5O2S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.13
• IUPAC Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
• SMILES: C[C@H](CCc1ccccc1)NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O
• InChI: InChI=1S/C24H24ClN5O2S/c1-17(7-8-18-5-3-2-4-6-18)27-21(31)15-30-24(32)29-14-13-26-23(22(29)28-30)33-16-19-9-11-20(25)12-10-19/h2-6,9-14,17H,7-8,15-16H2,1H3,(H,27,31)/t17-/m1/s1
• InChIKey: VCBPCJZNAWFBLN-QGZVFWFLSA-N
• XLogP: 3.97
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 95183081) is 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O.

What is the InChIKey of 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The InChIKey is VCBPCJZNAWFBLN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-17(7-8-18-5-3-2-4-6-18)27-21(31)15-30-24(32)29-14-13-26-23(22(29)28-30)33-16-19-9-11-20(25)12-10-19/h2-6,9-14,17H,7-8,15-16H2,1H3,(H,27,31)/t17-/m1/s1.

What are the key properties of 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 482.01 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95183081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).