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

C33H31Br2ClN4O3S — CID 135665011

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

9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135665011) has the molecular formula C33H31Br2ClN4O3S and a molecular weight of 758.96 g/mol. Its IUPAC name is 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135665011
• Molecular Formula: C33H31Br2ClN4O3S
• Molecular Weight: 758.96 g/mol
• Exact Mass: 756.02
• IUPAC Name: 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C33H31Br2ClN4O3S/c1-4-42-27-14-21(13-23(35)30(27)43-17-19-9-11-22(34)12-10-19)29-28-25(15-33(2,3)16-26(28)41)37-31-38-32(39-40(29)31)44-18-20-7-5-6-8-24(20)36/h5-14,29H,4,15-18H2,1-3H3,(H,37,38,39)
• InChIKey: RDHNMNAUPYRFQE-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135665011) is 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is RDHNMNAUPYRFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Br2ClN4O3S/c1-4-42-27-14-21(13-23(35)30(27)43-17-19-9-11-22(34)12-10-19)29-28-25(15-33(2,3)16-26(28)41)37-31-38-32(39-40(29)31)44-18-20-7-5-6-8-24(20)36/h5-14,29H,4,15-18H2,1-3H3,(H,37,38,39).

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

9-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 758.96 g/mol, XLogP of 9.38, 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-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135665011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).