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

C24H22BrClN4O3 — CID 135825342

IUPAC9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H22BrClN4O3/c1-2-32-20-11-15(10-16(25)23(20)33-12-14-6-3-4-7-17(14)26)22-21-18(8-5-9-19(21)31)29-24-27-13-28-30(22)24/h3-4,6-7,10-11,13,22H,2,5,8-9,12H2,1H3,(H,27,28,29)
InChIKeyCBCIIVVJVYWMMI-UHFFFAOYSA-N
MW529.82 g/mol
LogP5.69
Rot. Bonds6

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

9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135825342) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135825342
Molecular FormulaC24H22BrClN4O3
Molecular Weight529.82 g/mol
Exact Mass528.06
IUPAC Name9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H22BrClN4O3/c1-2-32-20-11-15(10-16(25)23(20)33-12-14-6-3-4-7-17(14)26)22-21-18(8-5-9-19(21)31)29-24-27-13-28-30(22)24/h3-4,6-7,10-11,13,22H,2,5,8-9,12H2,1H3,(H,27,28,29)
InChIKeyCBCIIVVJVYWMMI-UHFFFAOYSA-N
XLogP5.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
9-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825224
9-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825227
9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4173466
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-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-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
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1195006
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-[3-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825878
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135825342) is 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-chlorophenyl)methoxy]-5-ethoxyphenyl]-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-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CBCIIVVJVYWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c1-2-32-20-11-15(10-16(25)23(20)33-12-14-6-3-4-7-17(14)26)22-21-18(8-5-9-19(21)31)29-24-27-13-28-30(22)24/h3-4,6-7,10-11,13,22H,2,5,8-9,12H2,1H3,(H,27,28,29).
What are the key properties of 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 529.82 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135825342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).