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

C31H26BrCl2FN4O3S — CID 135664754

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

9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664754) has the molecular formula C31H26BrCl2FN4O3S and a molecular weight of 704.45 g/mol. Its IUPAC name is 9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135664754
• Molecular Formula: C31H26BrCl2FN4O3S
• Molecular Weight: 704.45 g/mol
• Exact Mass: 702.03
• IUPAC Name: 9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C31H26BrCl2FN4O3S/c1-2-41-26-14-18(13-20(32)29(26)42-15-19-22(34)9-5-10-23(19)35)28-27-24(11-6-12-25(27)40)36-30-37-31(38-39(28)30)43-16-17-7-3-4-8-21(17)33/h3-5,7-10,13-14,28H,2,6,11-12,15-16H2,1H3,(H,36,37,38)
• InChIKey: JUMPNWOQZFBKQR-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.45
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664754) is 9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1c(F)cccc1Cl.

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

The InChIKey is JUMPNWOQZFBKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrCl2FN4O3S/c1-2-41-26-14-18(13-20(32)29(26)42-15-19-22(34)9-5-10-23(19)35)28-27-24(11-6-12-25(27)40)36-30-37-31(38-39(28)30)43-16-17-7-3-4-8-21(17)33/h3-5,7-10,13-14,28H,2,6,11-12,15-16H2,1H3,(H,36,37,38).

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

9-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 704.45 g/mol, XLogP of 8.78, 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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135664754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).