7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C26H21Br2N4O3S+ — CID 136939114

About 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939114) has the molecular formula C26H21Br2N4O3S+ and a molecular weight of 629.35 g/mol. Its IUPAC name is 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136939114
• Molecular Formula: C26H21Br2N4O3S+
• Molecular Weight: 629.35 g/mol
• Exact Mass: 626.97
• IUPAC Name: 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(Br)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H20Br2N4O3S/c1-15(33)31-21-11-7-6-10-18(21)22-24(34)29-26(36-2)30-32(22)25(31)19-12-17(27)13-20(28)23(19)35-14-16-8-4-3-5-9-16/h3-13,25H,14H2,1-2H3/p+1
• InChIKey: WRKVQQCWGKBFTM-UHFFFAOYSA-O
• XLogP: 5.46
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.35
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939114) is 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(Br)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is WRKVQQCWGKBFTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20Br2N4O3S/c1-15(33)31-21-11-7-6-10-18(21)22-24(34)29-26(36-2)30-32(22)25(31)19-12-17(27)13-20(28)23(19)35-14-16-8-4-3-5-9-16/h3-13,25H,14H2,1-2H3/p+1.

What are the key properties of 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 629.35 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).