(2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide

C23H23N5O4S — CID 94083129

About (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide

(2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide (PubChem CID 94083129) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
• PubChem CID: 94083129
• Molecular Formula: C23H23N5O4S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.15
• IUPAC Name: (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
• SMILES: CC[C@@H](Sc1nnc2c(=O)n(-c3ccccc3)ccn12)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C23H23N5O4S/c1-4-19(21(29)24-17-11-10-16(31-2)14-18(17)32-3)33-23-26-25-20-22(30)27(12-13-28(20)23)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,24,29)/t19-/m1/s1
• InChIKey: MDTLDDGJURGNLQ-LJQANCHMSA-N
• XLogP: 3.41
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide?

The IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide (CID 94083129) is (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide.

What is the SMILES notation for (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide?

The canonical SMILES for (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide is CC[C@@H](Sc1nnc2c(=O)n(-c3ccccc3)ccn12)C(=O)Nc1ccc(OC)cc1OC.

What is the InChIKey of (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide?

The InChIKey is MDTLDDGJURGNLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-4-19(21(29)24-17-11-10-16(31-2)14-18(17)32-3)33-23-26-25-20-22(30)27(12-13-28(20)23)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,24,29)/t19-/m1/s1.

What are the key properties of (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide?

(2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide has a molecular weight of 465.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 94083129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).