(6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H17BrN4O2S — CID 137237890

About (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237890) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137237890
• Molecular Formula: C19H17BrN4O2S
• Molecular Weight: 445.34 g/mol
• Exact Mass: 444.03
• IUPAC Name: (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1
• InChI: InChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18(25)16-12-6-4-5-7-14(12)21-17(24(16)23-19)13-10-11(20)8-9-15(13)26-2/h4-10,17H,3H2,1-2H3,(H,22,23,25)/t17-/m1/s1
• InChIKey: WRLXXHFUAXDYIU-QGZVFWFLSA-N
• XLogP: 2.35
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.34
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237890) is (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1.

What is the InChIKey of (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is WRLXXHFUAXDYIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18(25)16-12-6-4-5-7-14(12)21-17(24(16)23-19)13-10-11(20)8-9-15(13)26-2/h4-10,17H,3H2,1-2H3,(H,22,23,25)/t17-/m1/s1.

What are the key properties of (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

(6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 445.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).