9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H25BrN4O2 — CID 135826054

IUPAC9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C21H25BrN4O2/c1-4-5-8-28-17-7-6-13(22)9-14(17)19-18-15(10-21(2,3)11-16(18)27)25-20-23-12-24-26(19)20/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyPRKAAAZQAOSDKS-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.88
Rot. Bonds5

About 9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135826054) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 9-(5-bromo-2-butoxyphenyl)-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-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135826054
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C21H25BrN4O2/c1-4-5-8-28-17-7-6-13(22)9-14(17)19-18-15(10-21(2,3)11-16(18)27)25-20-23-12-24-26(19)20/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyPRKAAAZQAOSDKS-UHFFFAOYSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(9S)-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1086582
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-[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
(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842880
butyl 7-(5-bromo-2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805712
6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693031
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
(9R)-9-(2,6-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135877707
(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914340
(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 714744

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-butoxyphenyl)-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-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135826054) is 9-(5-bromo-2-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21.
What is the InChIKey of 9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PRKAAAZQAOSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-4-5-8-28-17-7-6-13(22)9-14(17)19-18-15(10-21(2,3)11-16(18)27)25-20-23-12-24-26(19)20/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of 9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 445.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135826054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).