(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate

C19H15BrN4O3 — CID 55731725

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Br)cc3)n21
InChIInChI=1S/C19H15BrN4O3/c1-11-3-8-15-14(9-11)17(25)23(2)19-22-21-16(24(15)19)10-27-18(26)12-4-6-13(20)7-5-12/h3-9H,10H2,1-2H3
InChIKeyLVZZYRPBDMAJOI-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.01
Rot. Bonds3

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate (PubChem CID 55731725) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
PubChem CID55731725
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Br)cc3)n21
InChIInChI=1S/C19H15BrN4O3/c1-11-3-8-15-14(9-11)17(25)23(2)19-22-21-16(24(15)19)10-27-18(26)12-4-6-13(20)7-5-12/h3-9H,10H2,1-2H3
InChIKeyLVZZYRPBDMAJOI-UHFFFAOYSA-N
XLogP3.01
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate (CID 55731725) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Br)cc3)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate?
The InChIKey is LVZZYRPBDMAJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-11-3-8-15-14(9-11)17(25)23(2)19-22-21-16(24(15)19)10-27-18(26)12-4-6-13(20)7-5-12/h3-9H,10H2,1-2H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate has a molecular weight of 427.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 55731725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).