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

C27H28BrClN4O3S — CID 135806359

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

9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135806359) has the molecular formula C27H28BrClN4O3S and a molecular weight of 603.97 g/mol. Its IUPAC name is 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135806359
• Molecular Formula: C27H28BrClN4O3S
• Molecular Weight: 603.97 g/mol
• Exact Mass: 602.08
• IUPAC Name: 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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(OCc3ccccc3Cl)c(OCC)c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C27H28BrClN4O3S/c1-3-12-37-27-31-26-30-20-10-7-11-21(34)23(20)24(33(26)32-27)17-13-18(28)25(22(14-17)35-4-2)36-15-16-8-5-6-9-19(16)29/h5-6,8-9,13-14,24H,3-4,7,10-12,15H2,1-2H3,(H,30,31,32)
• InChIKey: QIMZTMBBYRZVAS-UHFFFAOYSA-N
• XLogP: 7.20
• 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	603.97
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135806359) is 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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(OCc3ccccc3Cl)c(OCC)c1)C1=C(CCCC1=O)N2.

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

The InChIKey is QIMZTMBBYRZVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O3S/c1-3-12-37-27-31-26-30-20-10-7-11-21(34)23(20)24(33(26)32-27)17-13-18(28)25(22(14-17)35-4-2)36-15-16-8-5-6-9-19(16)29/h5-6,8-9,13-14,24H,3-4,7,10-12,15H2,1-2H3,(H,30,31,32).

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

9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 603.97 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135806359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).