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

C18H15BrN4O2S — CID 137237295

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

(6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237295) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137237295
• Molecular Formula: C18H15BrN4O2S
• Molecular Weight: 431.32 g/mol
• Exact Mass: 430.01
• IUPAC Name: (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: COc1ccc(Br)cc1[C@H]1N=c2ccccc2=C2C(=O)NC(SC)=NN21
• InChI: InChI=1S/C18H15BrN4O2S/c1-25-14-8-7-10(19)9-12(14)16-20-13-6-4-3-5-11(13)15-17(24)21-18(26-2)22-23(15)16/h3-9,16H,1-2H3,(H,21,22,24)/t16-/m0/s1
• InChIKey: MTKCRXOGMKNXPF-INIZCTEOSA-N
• XLogP: 1.96
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.32
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237295) is (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(Br)cc1[C@H]1N=c2ccccc2=C2C(=O)NC(SC)=NN21.

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

The InChIKey is MTKCRXOGMKNXPF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c1-25-14-8-7-10(19)9-12(14)16-20-13-6-4-3-5-11(13)15-17(24)21-18(26-2)22-23(15)16/h3-9,16H,1-2H3,(H,21,22,24)/t16-/m0/s1.

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

(6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 431.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).