7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H16BrN5O2 — CID 22609233

IUPAC7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(C)c1nnc2n(Cc3ccc(O)cc3)c(=O)c3cc(Br)ccc3n12
InChIInChI=1S/C18H16BrN5O2/c1-22(2)17-20-21-18-23(10-11-3-6-13(25)7-4-11)16(26)14-9-12(19)5-8-15(14)24(17)18/h3-9,25H,10H2,1-2H3
InChIKeyPOLPSAHXNZHDTF-UHFFFAOYSA-N
MW414.26 g/mol
LogP2.63
Rot. Bonds3

About 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609233) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609233
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(C)c1nnc2n(Cc3ccc(O)cc3)c(=O)c3cc(Br)ccc3n12
InChIInChI=1S/C18H16BrN5O2/c1-22(2)17-20-21-18-23(10-11-3-6-13(25)7-4-11)16(26)14-9-12(19)5-8-15(14)24(17)18/h3-9,25H,10H2,1-2H3
InChIKeyPOLPSAHXNZHDTF-UHFFFAOYSA-N
XLogP2.63
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609340
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
CID 22609275
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
4-benzyl-7-bromoimidazo[1,2-a]quinazolin-5-one
CID 142161387
1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 57022481
4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20755137
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609276
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid
CID 22609296
4-benzyl-1-cyclopentyl-7-(methylamino)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10109892
N-(4-benzyl-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl)-N-cyclopentylformamide
CID 22711999
(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate
CID 142653125

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609233) is 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CN(C)c1nnc2n(Cc3ccc(O)cc3)c(=O)c3cc(Br)ccc3n12.
What is the InChIKey of 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is POLPSAHXNZHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-22(2)17-20-21-18-23(10-11-3-6-13(25)7-4-11)16(26)14-9-12(19)5-8-15(14)24(17)18/h3-9,25H,10H2,1-2H3.
What are the key properties of 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 414.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(dimethylamino)-4-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).