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

C24H23BrN4O3 — CID 135825227

IUPAC9-[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
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C24H23BrN4O3/c1-14-6-3-4-7-15(14)12-32-23-17(25)10-16(11-20(23)31-2)22-21-18(8-5-9-19(21)30)28-24-26-13-27-29(22)24/h3-4,6-7,10-11,13,22H,5,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyDDCCCKFYHPWKNT-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 135825227) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID135825227
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name9-[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
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C24H23BrN4O3/c1-14-6-3-4-7-15(14)12-32-23-17(25)10-16(11-20(23)31-2)22-21-18(8-5-9-19(21)30)28-24-26-13-27-29(22)24/h3-4,6-7,10-11,13,22H,5,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyDDCCCKFYHPWKNT-UHFFFAOYSA-N
XLogP4.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2,4-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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825342
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
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825220
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
2-[2-methoxy-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetamide
CID 135671868
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
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of 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?
The InChIKey is DDCCCKFYHPWKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-14-6-3-4-7-15(14)12-32-23-17(25)10-16(11-20(23)31-2)22-21-18(8-5-9-19(21)30)28-24-26-13-27-29(22)24/h3-4,6-7,10-11,13,22H,5,8-9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 495.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135825227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).