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

C31H27Cl2FN4O2S — CID 135790118

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

9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135790118) has the molecular formula C31H27Cl2FN4O2S and a molecular weight of 609.55 g/mol. Its IUPAC name is 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135790118
• Molecular Formula: C31H27Cl2FN4O2S
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.12
• IUPAC Name: 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1C2c1ccc(OCc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C31H27Cl2FN4O2S/c1-31(2)14-25-27(26(39)15-31)28(18-10-12-20(13-11-18)40-16-21-23(33)8-5-9-24(21)34)38-29(35-25)36-30(37-38)41-17-19-6-3-4-7-22(19)32/h3-13,28H,14-17H2,1-2H3,(H,35,36,37)
• InChIKey: GVHOMBBAFMVNDV-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135790118) is 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1C2c1ccc(OCc2c(F)cccc2Cl)cc1.

What is the InChIKey of 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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 GVHOMBBAFMVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O2S/c1-31(2)14-25-27(26(39)15-31)28(18-10-12-20(13-11-18)40-16-21-23(33)8-5-9-24(21)34)38-29(35-25)36-30(37-38)41-17-19-6-3-4-7-22(19)32/h3-13,28H,14-17H2,1-2H3,(H,35,36,37).

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

9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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 609.55 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-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 135790118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).