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

C31H26BrCl3N4O2S — CID 135790143

IUPAC9-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1C2c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H26BrCl3N4O2S/c1-31(2)13-24-27(25(40)14-31)28(39-29(36-24)37-30(38-39)42-16-18-5-3-4-6-22(18)34)21-11-19(32)8-10-26(21)41-15-17-7-9-20(33)12-23(17)35/h3-12,28H,13-16H2,1-2H3,(H,36,37,38)
InChIKeyZNCAMJQGJWXGHV-UHFFFAOYSA-N
MW704.91 g/mol
LogP9.53
Rot. Bonds7

About 9-[5-bromo-2-[(2,4-dichlorophenyl)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-[5-bromo-2-[(2,4-dichlorophenyl)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 135790143) has the molecular formula C31H26BrCl3N4O2S and a molecular weight of 704.91 g/mol. Its IUPAC name is 9-[5-bromo-2-[(2,4-dichlorophenyl)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 Name9-[5-bromo-2-[(2,4-dichlorophenyl)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 CID135790143
Molecular FormulaC31H26BrCl3N4O2S
Molecular Weight704.91 g/mol
Exact Mass702.00
IUPAC Name9-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1C2c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H26BrCl3N4O2S/c1-31(2)13-24-27(25(40)14-31)28(39-29(36-24)37-30(38-39)42-16-18-5-3-4-6-22(18)34)21-11-19(32)8-10-26(21)41-15-17-7-9-20(33)12-23(17)35/h3-12,28H,13-16H2,1-2H3,(H,36,37,38)
InChIKeyZNCAMJQGJWXGHV-UHFFFAOYSA-N
XLogP9.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790137
9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807530
9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807387
9-[4-[(2-chlorophenyl)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 135663646
9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696245
(9R)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136882399
7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791195
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
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807581
9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664425
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
2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3954105

Frequently Asked Questions

What is the IUPAC name of 9-[5-bromo-2-[(2,4-dichlorophenyl)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-[5-bromo-2-[(2,4-dichlorophenyl)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 135790143) is 9-[5-bromo-2-[(2,4-dichlorophenyl)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-[5-bromo-2-[(2,4-dichlorophenyl)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-[5-bromo-2-[(2,4-dichlorophenyl)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)nn1C2c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 9-[5-bromo-2-[(2,4-dichlorophenyl)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 ZNCAMJQGJWXGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrCl3N4O2S/c1-31(2)13-24-27(25(40)14-31)28(39-29(36-24)37-30(38-39)42-16-18-5-3-4-6-22(18)34)21-11-19(32)8-10-26(21)41-15-17-7-9-20(33)12-23(17)35/h3-12,28H,13-16H2,1-2H3,(H,36,37,38).
What are the key properties of 9-[5-bromo-2-[(2,4-dichlorophenyl)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-[5-bromo-2-[(2,4-dichlorophenyl)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 704.91 g/mol, XLogP of 9.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-bromo-2-[(2,4-dichlorophenyl)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 135790143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).