(6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H19BrClN4O3S+ — CID 137188539

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

(6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188539) has the molecular formula C20H19BrClN4O3S+ and a molecular weight of 510.82 g/mol. Its IUPAC name is (6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-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-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188539
• Molecular Formula: C20H19BrClN4O3S+
• Molecular Weight: 510.82 g/mol
• Exact Mass: 509.00
• IUPAC Name: (6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(OC)c(O)cc1Cl
• InChI: InChI=1S/C20H18BrClN4O3S/c1-3-6-30-20-24-19(28)17-12-7-10(21)4-5-14(12)23-18(26(17)25-20)11-8-16(29-2)15(27)9-13(11)22/h4-5,7-9,18H,3,6H2,1-2H3,(H2,24,25,27,28)/p+1/t18-/m1/s1
• InChIKey: XBRRTECZVCEMLP-GOSISDBHSA-O
• XLogP: 4.33
• TPSA: 91.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.82
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-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-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188539) is (6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-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-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-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-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(OC)c(O)cc1Cl.

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

The InChIKey is XBRRTECZVCEMLP-GOSISDBHSA-O. The full InChI is InChI=1S/C20H18BrClN4O3S/c1-3-6-30-20-24-19(28)17-12-7-10(21)4-5-14(12)23-18(26(17)25-20)11-8-16(29-2)15(27)9-13(11)22/h4-5,7-9,18H,3,6H2,1-2H3,(H2,24,25,27,28)/p+1/t18-/m1/s1.

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

(6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 510.82 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).