4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C19H20N6O2S — CID 7940383

About 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 7940383) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
• PubChem CID: 7940383
• Molecular Formula: C19H20N6O2S
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.14
• IUPAC Name: 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
• SMILES: Cc1cc(C)n2c(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)nnc2n1
• InChI: InChI=1S/C19H20N6O2S/c1-11-9-12(2)24-17(20-11)22-23-18(24)28-10-15(26)25-14-8-6-5-7-13(14)21-16(27)19(25,3)4/h5-9H,10H2,1-4H3,(H,21,27)
• InChIKey: ZVUSEOIDKVPXNZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The IUPAC name of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 7940383) is 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

What is the SMILES notation for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The canonical SMILES for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is Cc1cc(C)n2c(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)nnc2n1.

What is the InChIKey of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The InChIKey is ZVUSEOIDKVPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-11-9-12(2)24-17(20-11)22-23-18(24)28-10-15(26)25-14-8-6-5-7-13(14)21-16(27)19(25,3)4/h5-9H,10H2,1-4H3,(H,21,27).

What are the key properties of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?

4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 396.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 7940383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).