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

C23H21BrN4O3 — CID 4173466

IUPAC9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H21BrN4O3/c1-30-19-11-15(10-16(24)22(19)31-12-14-6-3-2-4-7-14)21-20-17(8-5-9-18(20)29)27-23-25-13-26-28(21)23/h2-4,6-7,10-11,13,21H,5,8-9,12H2,1H3,(H,25,26,27)
InChIKeyPYYFFOWBVSDRFE-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.65
Rot. Bonds5

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

9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4173466) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4173466
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H21BrN4O3/c1-30-19-11-15(10-16(24)22(19)31-12-14-6-3-2-4-7-14)21-20-17(8-5-9-18(20)29)27-23-25-13-26-28(21)23/h2-4,6-7,10-11,13,21H,5,8-9,12H2,1H3,(H,25,26,27)
InChIKeyPYYFFOWBVSDRFE-UHFFFAOYSA-N
XLogP4.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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-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-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-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
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(6R,9S)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852540
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852543
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661100
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825197
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(7S)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845635

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4173466) is 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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)c1OCc1ccccc1.
What is the InChIKey of 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PYYFFOWBVSDRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-30-19-11-15(10-16(24)22(19)31-12-14-6-3-2-4-7-14)21-20-17(8-5-9-18(20)29)27-23-25-13-26-28(21)23/h2-4,6-7,10-11,13,21H,5,8-9,12H2,1H3,(H,25,26,27).
What are the key properties of 9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 481.35 g/mol, XLogP of 4.65, 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-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4173466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).