(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H22N4O2S — CID 137235924

About (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235924) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137235924
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)cc1C
• InChI: InChI=1S/C21H22N4O2S/c1-4-27-17-11-10-14(12-13(17)3)19-22-16-9-7-6-8-15(16)18-20(26)23-21(28-5-2)24-25(18)19/h6-12,19H,4-5H2,1-3H3,(H,23,24,26)/t19-/m1/s1
• InChIKey: PVSZXHBOQUXHPG-LJQANCHMSA-N
• XLogP: 2.29
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235924) is (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)cc1C.

What is the InChIKey of (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is PVSZXHBOQUXHPG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-27-17-11-10-14(12-13(17)3)19-22-16-9-7-6-8-15(16)18-20(26)23-21(28-5-2)24-25(18)19/h6-12,19H,4-5H2,1-3H3,(H,23,24,26)/t19-/m1/s1.

What are the key properties of (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 394.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).