4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate

C39H33Br2N11O4 — CID 160910354

IUPAC4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate
SMILESCN(C)c1nnc2n(Cc3ccc(C#N)cc3)c(=O)c3cc(Br)ccc3n12.COC(=O)c1ccc(C(=O)N2c3nnc(N(C)C)n3-c3ccccc3C2Br)cc1
InChIInChI=1S/C20H18BrN5O3.C19H15BrN6O/c1-24(2)19-22-23-20-25(19)15-7-5-4-6-14(15)16(21)26(20)17(27)12-8-10-13(11-9-12)18(28)29-3;1-24(2)18-22-23-19-25(11-13-5-3-12(10-21)4-6-13)17(27)15-9-14(20)7-8-16(15)26(18)19/h4-11,16H,1-3H3;3-9H,11H2,1-2H3
InChIKeySQRQSVAKTABQNV-UHFFFAOYSA-N
MW879.57 g/mol
LogP5.97
Rot. Bonds6

About 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate

4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate (PubChem CID 160910354) has the molecular formula C39H33Br2N11O4 and a molecular weight of 879.57 g/mol. Its IUPAC name is 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate.

Molecular Properties

Compound Name4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate
PubChem CID160910354
Molecular FormulaC39H33Br2N11O4
Molecular Weight879.57 g/mol
Exact Mass877.11
IUPAC Name4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate
SMILESCN(C)c1nnc2n(Cc3ccc(C#N)cc3)c(=O)c3cc(Br)ccc3n12.COC(=O)c1ccc(C(=O)N2c3nnc(N(C)C)n3-c3ccccc3C2Br)cc1
InChIInChI=1S/C20H18BrN5O3.C19H15BrN6O/c1-24(2)19-22-23-20-25(19)15-7-5-4-6-14(15)16(21)26(20)17(27)12-8-10-13(11-9-12)18(28)29-3;1-24(2)18-22-23-19-25(11-13-5-3-12(10-21)4-6-13)17(27)15-9-14(20)7-8-16(15)26(18)19/h4-11,16H,1-3H3;3-9H,11H2,1-2H3
InChIKeySQRQSVAKTABQNV-UHFFFAOYSA-N
XLogP5.97
TPSA159.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate with MolForge

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Related Compounds

7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609233
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
CID 22609275
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-benzyl-1-cyclopentyl-7-(methylamino)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10109892
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20755137
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609276
4-benzyl-7-bromoimidazo[1,2-a]quinazolin-5-one
CID 142161387
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861

Frequently Asked Questions

What is the IUPAC name of 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate?
The IUPAC name of 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate (CID 160910354) is 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate.
What is the SMILES notation for 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate?
The canonical SMILES for 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate is CN(C)c1nnc2n(Cc3ccc(C#N)cc3)c(=O)c3cc(Br)ccc3n12.COC(=O)c1ccc(C(=O)N2c3nnc(N(C)C)n3-c3ccccc3C2Br)cc1.
What is the InChIKey of 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate?
The InChIKey is SQRQSVAKTABQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3.C19H15BrN6O/c1-24(2)19-22-23-20-25(19)15-7-5-4-6-14(15)16(21)26(20)17(27)12-8-10-13(11-9-12)18(28)29-3;1-24(2)18-22-23-19-25(11-13-5-3-12(10-21)4-6-13)17(27)15-9-14(20)7-8-16(15)26(18)19/h4-11,16H,1-3H3;3-9H,11H2,1-2H3.
What are the key properties of 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate?
4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate has a molecular weight of 879.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]benzonitrile;methyl 4-[5-bromo-1-(dimethylamino)-5H-[1,2,4]triazolo[4,3-a]quinazoline-4-carbonyl]benzoate is sourced from PubChem (CID 160910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).