(6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C18H15Br2N4O2S+ — CID 137187917

About (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187917) has the molecular formula C18H15Br2N4O2S+ and a molecular weight of 511.22 g/mol. Its IUPAC name is (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137187917
• Molecular Formula: C18H15Br2N4O2S+
• Molecular Weight: 511.22 g/mol
• Exact Mass: 508.93
• IUPAC Name: (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(O)ccc1Br
• InChI: InChI=1S/C18H14Br2N4O2S/c1-2-27-18-22-17(26)15-12-7-9(19)3-6-14(12)21-16(24(15)23-18)11-8-10(25)4-5-13(11)20/h3-8,16H,2H2,1H3,(H2,22,23,25,26)/p+1/t16-/m1/s1
• InChIKey: CRMCGDJPVSSTPZ-MRXNPFEDSA-O
• XLogP: 4.04
• TPSA: 81.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.22
LogP ≤ 5	4.04
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 (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187917) is (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(O)ccc1Br.

What is the InChIKey of (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is CRMCGDJPVSSTPZ-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H14Br2N4O2S/c1-2-27-18-22-17(26)15-12-7-9(19)3-6-14(12)21-16(24(15)23-18)11-8-10(25)4-5-13(11)20/h3-8,16H,2H2,1H3,(H2,22,23,25,26)/p+1/t16-/m1/s1.

What are the key properties of (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 511.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).