9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C28H31BrN4O3S — CID 135806363

About 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135806363) has the molecular formula C28H31BrN4O3S and a molecular weight of 583.55 g/mol. Its IUPAC name is 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135806363
• Molecular Formula: C28H31BrN4O3S
• Molecular Weight: 583.55 g/mol
• Exact Mass: 582.13
• IUPAC Name: 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3C)c(OCC)c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C28H31BrN4O3S/c1-4-13-37-28-31-27-30-21-11-8-12-22(34)24(21)25(33(27)32-28)19-14-20(29)26(23(15-19)35-5-2)36-16-18-10-7-6-9-17(18)3/h6-7,9-10,14-15,25H,4-5,8,11-13,16H2,1-3H3,(H,30,31,32)
• InChIKey: GSALMQJNUWPORY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135806363) is 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3C)c(OCC)c1)C1=C(CCCC1=O)N2.

What is the InChIKey of 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is GSALMQJNUWPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3S/c1-4-13-37-28-31-27-30-21-11-8-12-22(34)24(21)25(33(27)32-28)19-14-20(29)26(23(15-19)35-5-2)36-16-18-10-7-6-9-17(18)3/h6-7,9-10,14-15,25H,4-5,8,11-13,16H2,1-3H3,(H,30,31,32).

What are the key properties of 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 583.55 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135806363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).