(6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H17BrClN4O2S+ — CID 137188410

About (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188410) has the molecular formula C23H17BrClN4O2S+ and a molecular weight of 528.84 g/mol. Its IUPAC name is (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188410
• Molecular Formula: C23H17BrClN4O2S+
• Molecular Weight: 528.84 g/mol
• Exact Mass: 526.99
• IUPAC Name: (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1cc(O)ccc1Br
• InChI: InChI=1S/C23H16BrClN4O2S/c24-17-10-9-14(30)11-16(17)21-26-19-8-4-2-6-15(19)20-22(31)27-23(28-29(20)21)32-12-13-5-1-3-7-18(13)25/h1-11,21H,12H2,(H2,27,28,30,31)/p+1/t21-/m0/s1
• InChIKey: HOITWZGSNVGNJT-NRFANRHFSA-O
• XLogP: 5.11
• TPSA: 81.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188410) is (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1cc(O)ccc1Br.

What is the InChIKey of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is HOITWZGSNVGNJT-NRFANRHFSA-O. The full InChI is InChI=1S/C23H16BrClN4O2S/c24-17-10-9-14(30)11-16(17)21-26-19-8-4-2-6-15(19)20-22(31)27-23(28-29(20)21)32-12-13-5-1-3-7-18(13)25/h1-11,21H,12H2,(H2,27,28,30,31)/p+1/t21-/m0/s1.

What are the key properties of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 528.84 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).