9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H26Cl2N4O2S — CID 135696211

About 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696211) has the molecular formula C26H26Cl2N4O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135696211
• Molecular Formula: C26H26Cl2N4O2S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 528.12
• IUPAC Name: 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C26H26Cl2N4O2S/c1-4-35-25-30-24-29-20-12-26(2,3)13-21(33)22(20)23(32(24)31-25)15-6-5-7-18(10-15)34-14-16-8-9-17(27)11-19(16)28/h5-11,23H,4,12-14H2,1-3H3,(H,29,30,31)
• InChIKey: RDTZZQVDXPQKBF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696211) is 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-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-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is RDTZZQVDXPQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2S/c1-4-35-25-30-24-29-20-12-26(2,3)13-21(33)22(20)23(32(24)31-25)15-6-5-7-18(10-15)34-14-16-8-9-17(27)11-19(16)28/h5-11,23H,4,12-14H2,1-3H3,(H,29,30,31).

What are the key properties of 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 529.49 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).