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

C33H32BrClN4O3S — CID 135664356

IUPAC9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1cc(C)c(C)cc1C
InChIInChI=1S/C33H32BrClN4O3S/c1-18-12-20(3)23(13-19(18)2)16-42-31-24(34)14-22(15-28(31)41-4)30-29-26(10-7-11-27(29)40)36-32-37-33(38-39(30)32)43-17-21-8-5-6-9-25(21)35/h5-6,8-9,12-15,30H,7,10-11,16-17H2,1-4H3,(H,36,37,38)
InChIKeyBCWVWIKZVLXHHO-UHFFFAOYSA-N
MW680.07 g/mol
LogP8.52
Rot. Bonds8

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

9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664356) has the molecular formula C33H32BrClN4O3S and a molecular weight of 680.07 g/mol. Its IUPAC name is 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135664356
Molecular FormulaC33H32BrClN4O3S
Molecular Weight680.07 g/mol
Exact Mass678.11
IUPAC Name9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1cc(C)c(C)cc1C
InChIInChI=1S/C33H32BrClN4O3S/c1-18-12-20(3)23(13-19(18)2)16-42-31-24(34)14-22(15-28(31)41-4)30-29-26(10-7-11-27(29)40)36-32-37-33(38-39(30)32)43-17-21-8-5-6-9-25(21)35/h5-6,8-9,12-15,30H,7,10-11,16-17H2,1-4H3,(H,36,37,38)
InChIKeyBCWVWIKZVLXHHO-UHFFFAOYSA-N
XLogP8.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.07
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
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
9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806359
propan-2-yl 7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664348
9-(3-bromo-5-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664068
prop-2-enyl 7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664355
9-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806363
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
1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135664208
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4898430
(9R)-2-benzylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674569
9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664766

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-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-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664356) is 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-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-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-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-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1cc(C)c(C)cc1C.
What is the InChIKey of 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BCWVWIKZVLXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN4O3S/c1-18-12-20(3)23(13-19(18)2)16-42-31-24(34)14-22(15-28(31)41-4)30-29-26(10-7-11-27(29)40)36-32-37-33(38-39(30)32)43-17-21-8-5-6-9-25(21)35/h5-6,8-9,12-15,30H,7,10-11,16-17H2,1-4H3,(H,36,37,38).
What are the key properties of 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-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 680.07 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-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 135664356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).